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NCID-ZINC01733415

 MMsINC code: MMs02355900
Type: Neutral
Formula: C20H16S3
SMILES:   S(C(Sc1ccccc1)=CSc1ccccc1)c1ccccc1
InChI:   InChI=1/C20H16S3/c1-4-10-17(11-5-1)21-16-20(22-18-12-6-2-7-13-18)23-19-14-8-3-9-15-19/h1-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.546 g/mol  logS: -8.43184  SlogP: 7.1622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105098  Sterimol/B1: 3.68855  Sterimol/B2: 4.30581  Sterimol/B3: 6.53248
  Sterimol/B4: 6.8113  Sterimol/L: 14.4703 
 
 Surface and Volume Properties
  Accessible surface: 628.249  Positive charged surface: 306.145  Negative charged surface: 322.104  Volume: 338.125
  Hydrophobic surface: 565.097  Hydrophilic surface: 63.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.