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PUBCHEM-ZINC06130648

 MMsINC code: MMs03551399
Type: Neutral
Formula: C16H14N2O3S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)\C(=C\c1sccc1)\C#N
InChI:   InChI=1/C16H14N2O3S2/c1-9-10(2)23-15(13(9)16(20)21-3)18-14(19)11(8-17)7-12-5-4-6-22-12/h4-7H,1-3H3,(H,18,19)/b11-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -4.87492  SlogP: 3.75872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252416  Sterimol/B1: 3.98644  Sterimol/B2: 5.01587  Sterimol/B3: 6.47338
  Sterimol/B4: 6.82648  Sterimol/L: 13.2389 
 
 Surface and Volume Properties
  Accessible surface: 577.307  Positive charged surface: 305.813  Negative charged surface: 271.495  Volume: 306.625
  Hydrophobic surface: 439.161  Hydrophilic surface: 138.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.