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KEYORGANICS-ZINC04085153

 MMsINC code: MMs02121467
Type: Neutral
Formula: C16H13ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2ccc(cc2)C#N)C(O)=O)cc1
InChI:   InChI=1/C16H13ClN2O4S/c17-13-5-7-14(8-6-13)24(22,23)19-15(16(20)21)9-11-1-3-12(10-18)4-2-11/h1-8,15,19H,9H2,(H,20,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=42.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.809 g/mol  logS: -4.13329  SlogP: 2.18585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129663  Sterimol/B1: 2.41658  Sterimol/B2: 4.25034  Sterimol/B3: 5.10532
  Sterimol/B4: 5.22039  Sterimol/L: 17.43 
 
 Surface and Volume Properties
  Accessible surface: 557.969  Positive charged surface: 244.913  Negative charged surface: 313.056  Volume: 305.5
  Hydrophobic surface: 347.535  Hydrophilic surface: 210.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02121468
KEYORGANICS-ZINC04085153