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NCID-ZINC01733695

 MMsINC code: MMs02356086
Type: Neutral
Formula: C9H8S3
SMILES:   S(C(SC=C)=S)c1ccccc1
InChI:   InChI=1/C9H8S3/c1-2-11-9(10)12-8-6-4-3-5-7-8/h2-7H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.361 g/mol  logS: -5.35769  SlogP: 3.9403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771981  Sterimol/B1: 2.83556  Sterimol/B2: 3.68046  Sterimol/B3: 3.84894
  Sterimol/B4: 4.53375  Sterimol/L: 13.1648 
 
 Surface and Volume Properties
  Accessible surface: 404  Positive charged surface: 157.871  Negative charged surface: 246.129  Volume: 193.875
  Hydrophobic surface: 243.05  Hydrophilic surface: 160.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.