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ENAMINE-ZINC03886285

 MMsINC code: MMs01527811
Type: Neutral
Formula: C8H7ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)NCC(O)=O)cc1[N+](=O)[O-]
InChI:   InChI=1/C8H7ClN2O6S/c9-6-2-1-5(3-7(6)11(14)15)18(16,17)10-4-8(12)13/h1-3,10H,4H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=34.6096 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: 0.136243  Sterimol/B1: 2.84337  Sterimol/B2: 3.19724  Sterimol/B3: 4.58287
  Sterimol/B4: 6.46252  Sterimol/L: 12.8958 
 
 Surface and Volume Properties
  Accessible surface: 436.282  Positive charged surface: 160.16  Negative charged surface: 276.121  Volume: 209.625
  Hydrophobic surface: 175.253  Hydrophilic surface: 261.029
 
 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


MMs01527812
ENAMINE-ZINC03886285