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CHEMBLOCK-ZINC04686333

 MMsINC code: MMs00568633
Type: Ionized
Formula: C14H10ClN2O5S-
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(NC(=O)c1sccc1)CC(=O)[O-]
InChI:   InChI=1/C14H11ClN2O5S/c15-10-4-3-8(17(21)22)6-9(10)11(7-13(18)19)16-14(20)12-2-1-5-23-12/h1-6,11H,7H2,(H,16,20)(H,18,19)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=31.7184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.762 g/mol  logS: -4.76831  SlogP: 2.0163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171834  Sterimol/B1: 3.59605  Sterimol/B2: 4.12475  Sterimol/B3: 4.90242
  Sterimol/B4: 8.04077  Sterimol/L: 13.4206 
 
 Surface and Volume Properties
  Accessible surface: 533.383  Positive charged surface: 180.08  Negative charged surface: 353.304  Volume: 283.25
  Hydrophobic surface: 342.572  Hydrophilic surface: 190.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00568632
CHEMBLOCK-ZINC04686333