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ENAMINE-ZINC02652949

 MMsINC code: MMs01276675
Type: Ionized
Formula: C22H18ClN2O5S-
SMILES:   Clc1ccc(cc1S(=O)([O-])=[NH])C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O
InChI:   InChI=1/C22H19ClN2O5S/c23-18-12-11-17(13-19(18)31(24,28)29)22(27)30-14-20(26)25-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2,(H3,24,25,26,28,29)/p-1

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Potential Energy
Epot(MMFF94)=75.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.914 g/mol  logS: -6.46027  SlogP: 3.4697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687685  Sterimol/B1: 2.47583  Sterimol/B2: 3.30545  Sterimol/B3: 4.75251
  Sterimol/B4: 9.41189  Sterimol/L: 19.0617 
 
 Surface and Volume Properties
  Accessible surface: 722.987  Positive charged surface: 319.098  Negative charged surface: 403.889  Volume: 401.625
  Hydrophobic surface: 539.575  Hydrophilic surface: 183.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01276674
ENAMINE-ZINC02652949