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CHEMSTAR-ZINC02412399

 MMsINC code: MMs01081228
Type: Ionized
Formula: C19H12ClN2O3S-
SMILES:   Clc1ccc(cc1)/C(=C/c1oc(cc1)-c1ccc(S(=O)([O-])=[NH])cc1)/C#N
InChI:   InChI=1/C19H12ClN2O3S/c20-16-5-1-13(2-6-16)15(12-21)11-17-7-10-19(25-17)14-3-8-18(9-4-14)26(22,23)24/h1-11H,(H-,22,23,24)/q-1/b15-11+

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Potential Energy
Epot(MMFF94)=61.6185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -7.15116  SlogP: 4.63578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334775  Sterimol/B1: 3.09702  Sterimol/B2: 3.67719  Sterimol/B3: 3.82273
  Sterimol/B4: 5.82687  Sterimol/L: 20.0339 
 
 Surface and Volume Properties
  Accessible surface: 622.492  Positive charged surface: 245.925  Negative charged surface: 376.567  Volume: 333.375
  Hydrophobic surface: 463.778  Hydrophilic surface: 158.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01081227
CHEMSTAR-ZINC02412399