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NCID-ZINC04958402

 MMsINC code: MMs02418604
Type: Neutral
Formula: C30H30N2O5S
SMILES:   S(C(c1ccccc1)c1ccccc1)CC(N1C(=O)c2c(cccc2)C1=O)C(=O)NCC(OC(C
)(C)C)=O
InChI:   InChI=1/C30H30N2O5S/c1-30(2,3)37-25(33)18-31-27(34)24(32-28(35)22-16-10-11-17-23(22)29(32)36)19-38-26(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,24,26H,18-19H2,1-3H3,(H,31,34)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.645 g/mol  logS: -8.02478  SlogP: 4.7274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0825903  Sterimol/B1: 3.65932  Sterimol/B2: 4.53147  Sterimol/B3: 5.78708
  Sterimol/B4: 9.51751  Sterimol/L: 19.6168 
 
 Surface and Volume Properties
  Accessible surface: 877.706  Positive charged surface: 507.332  Negative charged surface: 370.373  Volume: 506
  Hydrophobic surface: 694.771  Hydrophilic surface: 182.935
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.