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NCID-ZINC05119240

 MMsINC code: MMs02442755
Type: Neutral
Formula: C36H34N2O5S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(N1C(=O)c2c(cccc2)C1=O)C(=
O)NCC(OC(C)(C)C)=O
InChI:   InChI=1/C36H34N2O5S/c1-35(2,3)43-31(39)23-37-32(40)30(38-33(41)28-21-13-14-22-29(28)34(38)42)24-44-36(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-22,30H,23-24H2,1-3H3,(H,37,40)/t30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 606.743 g/mol  logS: -9.79268  SlogP: 6.1459  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152314  Sterimol/B1: 5.39971  Sterimol/B2: 5.91787  Sterimol/B3: 6.26021
  Sterimol/B4: 10.067  Sterimol/L: 19.6024 
 
 Surface and Volume Properties
  Accessible surface: 915.933  Positive charged surface: 539.078  Negative charged surface: 376.854  Volume: 577.875
  Hydrophobic surface: 754.028  Hydrophilic surface: 161.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.