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NCID-ZINC01559390

 MMsINC code: MMs02222168
Type: Neutral
Formula: C10H12S2
SMILES:   S(C(=S)c1c(cccc1C)C)C
InChI:   InChI=1/C10H12S2/c1-7-5-4-6-8(2)9(7)10(11)12-3/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: -4.93875  SlogP: 3.34194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719771  Sterimol/B1: 2.21875  Sterimol/B2: 3.43246  Sterimol/B3: 4.06971
  Sterimol/B4: 7.30521  Sterimol/L: 11.7102 
 
 Surface and Volume Properties
  Accessible surface: 392.863  Positive charged surface: 189.815  Negative charged surface: 203.048  Volume: 195.5
  Hydrophobic surface: 315.191  Hydrophilic surface: 77.672
 
 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.