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ENAMINE-ZINC06623224

 MMsINC code: MMs01686873
Type: Ionized
Formula: C12H9ClNO4S2-
SMILES:   Clc1sc(S(=O)(=O)Nc2cc(ccc2C)C(=O)[O-])cc1
InChI:   InChI=1/C12H10ClNO4S2/c1-7-2-3-8(12(15)16)6-9(7)14-20(17,18)11-5-4-10(13)19-11/h2-6,14H,1H3,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=27.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.792 g/mol  logS: -4.4476  SlogP: 1.87422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415032  Sterimol/B1: 2.39104  Sterimol/B2: 3.40637  Sterimol/B3: 5.6377
  Sterimol/B4: 8.18551  Sterimol/L: 11.7424 
 
 Surface and Volume Properties
  Accessible surface: 480.177  Positive charged surface: 164.583  Negative charged surface: 315.594  Volume: 260.75
  Hydrophobic surface: 311.993  Hydrophilic surface: 168.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01686872
ENAMINE-ZINC06623224