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CHEMDIV-ZINC06720945

 MMsINC code: MMs01000468
Type: Neutral
Formula: C15H16N2O2S2
SMILES:   S1C(NC(=O)C(C#N)=C1SCCCC)c1ccccc1O
InChI:   InChI=1/C15H16N2O2S2/c1-2-3-8-20-15-11(9-16)13(19)17-14(21-15)10-6-4-5-7-12(10)18/h4-7,14,18H,2-3,8H2,1H3,(H,17,19)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.437 g/mol  logS: -5.24088  SlogP: 3.61778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121431  Sterimol/B1: 4.35617  Sterimol/B2: 4.54008  Sterimol/B3: 4.6626
  Sterimol/B4: 5.86014  Sterimol/L: 14.018 
 
 Surface and Volume Properties
  Accessible surface: 529.529  Positive charged surface: 289.955  Negative charged surface: 239.574  Volume: 293.125
  Hydrophobic surface: 306.829  Hydrophilic surface: 222.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.