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ASINEX-ZINC03887562

 MMsINC code: MMs00291992
Type: Neutral
Formula: C11H14ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C11H14ClN3O4S/c1-13-4-6-14(7-5-13)20(18,19)9-2-3-10(12)11(8-9)15(16)17/h2-3,8H,4-7H2,1H3

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Potential Energy
Epot(MMFF94)=70.0539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.769 g/mol  logS: -2.86969  SlogP: 1.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774799  Sterimol/B1: 2.74818  Sterimol/B2: 4.40677  Sterimol/B3: 4.52076
  Sterimol/B4: 4.90037  Sterimol/L: 14.6757 
 
 Surface and Volume Properties
  Accessible surface: 489.422  Positive charged surface: 268.282  Negative charged surface: 221.14  Volume: 256.625
  Hydrophobic surface: 358.864  Hydrophilic surface: 130.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00291993
ASINEX-ZINC03887562