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KEYORGANICS-ZINC00166168

 MMsINC code: MMs02092691
Type: Ionized
Formula: C15H13ClNO4S-
SMILES:   Clc1ccccc1S(=O)(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C15H14ClNO4S/c16-12-8-4-5-9-14(12)22(20,21)17-13(15(18)19)10-11-6-2-1-3-7-11/h1-9,13,17H,10H2,(H,18,19)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=36.2994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.791 g/mol  logS: -4.04281  SlogP: 0.97947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165372  Sterimol/B1: 2.62747  Sterimol/B2: 3.92854  Sterimol/B3: 5.08103
  Sterimol/B4: 5.84079  Sterimol/L: 14.4302 
 
 Surface and Volume Properties
  Accessible surface: 518.679  Positive charged surface: 220.443  Negative charged surface: 298.236  Volume: 286.625
  Hydrophobic surface: 401.214  Hydrophilic surface: 117.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02092690
KEYORGANICS-ZINC00166168