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MAYBRIDGE-ZINC01324155

 MMsINC code: MMs02157805
Type: Neutral
Formula: C20H17N3O2S3
SMILES:   S(c1nc(SC)nc(Sc2cc(OC)ccc2)c1C#N)c1cc(OC)ccc1
InChI:   InChI=1/C20H17N3O2S3/c1-24-13-6-4-8-15(10-13)27-18-17(12-21)19(23-20(22-18)26-3)28-16-9-5-7-14(11-16)25-2/h4-11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.573 g/mol  logS: -8.67561  SlogP: 5.38978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862978  Sterimol/B1: 3.58448  Sterimol/B2: 5.66345  Sterimol/B3: 5.86923
  Sterimol/B4: 6.07743  Sterimol/L: 20.0515 
 
 Surface and Volume Properties
  Accessible surface: 690.247  Positive charged surface: 396.431  Negative charged surface: 293.817  Volume: 384.125
  Hydrophobic surface: 488.159  Hydrophilic surface: 202.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.