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PUBCHEM-ZINC00458363

 MMsINC code: MMs02687023
Type: Neutral
Formula: C14H15NOS2
SMILES:   S1C(=O)/C(/N=C1SCC)=C/c1cc(ccc1C)C
InChI:   InChI=1/C14H15NOS2/c1-4-17-14-15-12(13(16)18-14)8-11-7-9(2)5-6-10(11)3/h5-8H,4H2,1-3H3/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.412 g/mol  logS: -5.6671  SlogP: 4.02684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418896  Sterimol/B1: 2.24244  Sterimol/B2: 4.43738  Sterimol/B3: 4.48534
  Sterimol/B4: 4.96961  Sterimol/L: 15.2675 
 
 Surface and Volume Properties
  Accessible surface: 518.275  Positive charged surface: 287.99  Negative charged surface: 230.285  Volume: 263.875
  Hydrophobic surface: 370.791  Hydrophilic surface: 147.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.