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ENAMINE-ZINC03884160

 MMsINC code: MMs01526676
Type: Neutral
Formula: C12H13ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(CC2)C(O)=O)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H13ClN2O6S/c13-10-2-1-9(7-11(10)15(18)19)22(20,21)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=40.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.763 g/mol  logS: -3.12766  SlogP: 1.7335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743557  Sterimol/B1: 2.55163  Sterimol/B2: 3.80942  Sterimol/B3: 3.82971
  Sterimol/B4: 6.39636  Sterimol/L: 15.8661 
 
 Surface and Volume Properties
  Accessible surface: 506.428  Positive charged surface: 237.065  Negative charged surface: 269.362  Volume: 267.25
  Hydrophobic surface: 289.453  Hydrophilic surface: 216.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01526677
ENAMINE-ZINC03884160