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NCID-ZINC02895850

 MMsINC code: MMs02380397
Type: Neutral
Formula: C9H6OS2
SMILES:   S1SC(=O)C=C1c1ccccc1
InChI:   InChI=1/C9H6OS2/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.278 g/mol  logS: -4.56164  SlogP: 2.9491  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.89787e-07  Sterimol/B1: 2.18696  Sterimol/B2: 2.18918  Sterimol/B3: 3.56354
  Sterimol/B4: 4.50537  Sterimol/L: 11.6192 
 
 Surface and Volume Properties
  Accessible surface: 361.711  Positive charged surface: 123.34  Negative charged surface: 238.371  Volume: 167.125
  Hydrophobic surface: 309.907  Hydrophilic surface: 51.804
 
 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.