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ASINEX-ZINC00261745

 MMsINC code: MMs00101981
Type: Neutral
Formula: C12H16S2
SMILES:   S1Cc2cc(C)c(cc2CSC1C)C
InChI:   InChI=1/C12H16S2/c1-8-4-11-6-13-10(3)14-7-12(11)5-9(8)2/h4-5,10H,6-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -4.62038  SlogP: 4.66224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107893  Sterimol/B1: 2.52126  Sterimol/B2: 3.27216  Sterimol/B3: 3.81938
  Sterimol/B4: 5.43512  Sterimol/L: 12.4868 
 
 Surface and Volume Properties
  Accessible surface: 428.297  Positive charged surface: 261.799  Negative charged surface: 166.498  Volume: 222.25
  Hydrophobic surface: 324.17  Hydrophilic surface: 104.127
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.