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CHEMBLOCK-ZINC04686333

 MMsINC code: MMs00568632
Type: Neutral
Formula: C14H11ClN2O5S
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)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.77 g/mol  logS: -4.50786  SlogP: 3.351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162713  Sterimol/B1: 3.64565  Sterimol/B2: 4.20382  Sterimol/B3: 4.50247
  Sterimol/B4: 8.10375  Sterimol/L: 13.3346 
 
 Surface and Volume Properties
  Accessible surface: 542.701  Positive charged surface: 198.104  Negative charged surface: 344.597  Volume: 285.125
  Hydrophobic surface: 344.891  Hydrophilic surface: 197.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00568633
CHEMBLOCK-ZINC04686333