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ASINEX-ZINC04175777

 MMsINC code: MMs00315278
Type: Neutral
Formula: C11H13ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)NCC2OCCC2)cc1[N+](=O)[O-]
InChI:   InChI=1/C11H13ClN2O5S/c12-10-4-3-9(6-11(10)14(15)16)20(17,18)13-7-8-2-1-5-19-8/h3-4,6,8,13H,1-2,5,7H2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=45.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.753 g/mol  logS: -3.4424  SlogP: 1.7055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875194  Sterimol/B1: 3.05742  Sterimol/B2: 3.32864  Sterimol/B3: 4.64445
  Sterimol/B4: 6.47205  Sterimol/L: 14.4678 
 
 Surface and Volume Properties
  Accessible surface: 499.704  Positive charged surface: 246.496  Negative charged surface: 253.209  Volume: 252.625
  Hydrophobic surface: 334.901  Hydrophilic surface: 164.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.