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CHEMDIV-ZINC04351339

 MMsINC code: MMs00934336
Type: Neutral
Formula: C15H17NOS2
SMILES:   S1C(=O)/C(/N=C1SCC)=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C15H17NOS2/c1-4-18-15-16-13(14(17)19-15)9-11-5-7-12(8-6-11)10(2)3/h5-10H,4H2,1-3H3/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.439 g/mol  logS: -6.22362  SlogP: 4.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696329  Sterimol/B1: 1.969  Sterimol/B2: 3.56218  Sterimol/B3: 3.68324
  Sterimol/B4: 9.31993  Sterimol/L: 13.4934 
 
 Surface and Volume Properties
  Accessible surface: 523.287  Positive charged surface: 276.376  Negative charged surface: 246.911  Volume: 280.625
  Hydrophobic surface: 314  Hydrophilic surface: 209.287
 
 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.