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CHEMSTAR-ZINC04508556

 MMsINC code: MMs01113618
Type: Neutral
Formula: C14H9ClN2O2S
SMILES:   Clc1ccc(Sc2oc(cc2)\C=C(/C(=O)N)\C#N)cc1
InChI:   InChI=1/C14H9ClN2O2S/c15-10-1-4-12(5-2-10)20-13-6-3-11(19-13)7-9(8-16)14(17)18/h1-7H,(H2,17,18)/b9-7-

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Potential Energy
Epot(MMFF94)=52.4831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.757 g/mol  logS: -6.17216  SlogP: 3.47648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147921  Sterimol/B1: 2.99527  Sterimol/B2: 3.40674  Sterimol/B3: 5.40848
  Sterimol/B4: 5.91357  Sterimol/L: 14.9987 
 
 Surface and Volume Properties
  Accessible surface: 520.11  Positive charged surface: 226.779  Negative charged surface: 293.331  Volume: 260.375
  Hydrophobic surface: 356.51  Hydrophilic surface: 163.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.