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ENAMINE-ZINC03316835

 MMsINC code: MMs01367468
Type: Neutral
Formula: C8H7ClN2O6S
SMILES:   Clc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC(O)=O
InChI:   InChI=1/C8H7ClN2O6S/c9-6-3-5(11(14)15)1-2-7(6)18(16,17)10-4-8(12)13/h1-3,10H,4H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=55.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.671 g/mol  logS: -2.74322  SlogP: 0.6111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782056  Sterimol/B1: 2.49189  Sterimol/B2: 4.02377  Sterimol/B3: 4.39375
  Sterimol/B4: 5.03992  Sterimol/L: 13.4505 
 
 Surface and Volume Properties
  Accessible surface: 428.835  Positive charged surface: 150.728  Negative charged surface: 278.107  Volume: 205.125
  Hydrophobic surface: 160.152  Hydrophilic surface: 268.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01367469
ENAMINE-ZINC03316835