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ENAMINE-ZINC03316006

 MMsINC code: MMs01366929
Type: Ionized
Formula: C19H15ClNO4S-
SMILES:   Clc1ccccc1C(NS(=O)(=O)c1cc2c(cc1)cccc2)CC(=O)[O-]
InChI:   InChI=1/C19H16ClNO4S/c20-17-8-4-3-7-16(17)18(12-19(22)23)21-26(24,25)15-10-9-13-5-1-2-6-14(13)11-15/h1-11,18,21H,12H2,(H,22,23)/p-1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=12.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.851 g/mol  logS: -5.74114  SlogP: 2.7483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127435  Sterimol/B1: 3.32696  Sterimol/B2: 3.8909  Sterimol/B3: 5.94041
  Sterimol/B4: 5.97398  Sterimol/L: 15.5024 
 
 Surface and Volume Properties
  Accessible surface: 574.171  Positive charged surface: 245.713  Negative charged surface: 317.082  Volume: 335.25
  Hydrophobic surface: 437.533  Hydrophilic surface: 136.638
 
 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:


MMs01366928
ENAMINE-ZINC03316006