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CHEMDIV-ZINC00423040

 MMsINC code: MMs00850199
Type: Ionized
Formula: C14H8ClN2O4S-
SMILES:   Clc1ccc(N2C(=O)c3c(sc(C(=O)[O-])c3C)NC2=O)cc1
InChI:   InChI=1/C14H9ClN2O4S/c1-6-9-11(22-10(6)13(19)20)16-14(21)17(12(9)18)8-4-2-7(15)3-5-8/h2-5H,1H3,(H,16,21)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=40.7884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.747 g/mol  logS: -4.89831  SlogP: 2.26572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256525  Sterimol/B1: 2.04768  Sterimol/B2: 2.54731  Sterimol/B3: 2.9104
  Sterimol/B4: 6.66439  Sterimol/L: 16.4572 
 
 Surface and Volume Properties
  Accessible surface: 503.601  Positive charged surface: 194.18  Negative charged surface: 309.421  Volume: 267.375
  Hydrophobic surface: 330.366  Hydrophilic surface: 173.235
 
 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:


MMs00850198
CHEMDIV-ZINC00423040