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PUBCHEM-ZINC01020577

 MMsINC code: MMs02758853
Type: Neutral
Formula: C27H25N3O4S
SMILES:   S\1N2C(=N/C/1=C\c1ccccc1OC)C(C(C(OCC)=O)=C(C)C2=O)c1c2c([nH]
c1C)cccc2
InChI:   InChI=1/C27H25N3O4S/c1-5-34-27(32)22-15(2)26(31)30-25(24(22)23-16(3)28-19-12-8-7-11-18(19)23)29-21(35-30)14-17-10-6-9-13-20(17)33-4/h6-14,24,28H,5H2,1-4H3/b21-14-/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.58 g/mol  logS: -7.56125  SlogP: 5.34922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831045  Sterimol/B1: 2.47807  Sterimol/B2: 6.00456  Sterimol/B3: 6.44824
  Sterimol/B4: 7.47962  Sterimol/L: 18.5187 
 
 Surface and Volume Properties
  Accessible surface: 736.742  Positive charged surface: 465.731  Negative charged surface: 269.636  Volume: 452
  Hydrophobic surface: 615.249  Hydrophilic surface: 121.493
 
 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.