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ENAMINE-ZINC04905599

 MMsINC code: MMs01563651
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1cc(ccc1)CNc1ccc(S(=O)(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H13ClN2O4S/c1-22(20,21)12-5-6-13(14(8-12)17(18)19)16-9-10-3-2-4-11(15)7-10/h2-8,16H,9H2,1H3

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Potential Energy
Epot(MMFF94)=84.5516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -4.61445  SlogP: 3.5302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779676  Sterimol/B1: 2.7907  Sterimol/B2: 3.31031  Sterimol/B3: 5.52661
  Sterimol/B4: 5.73807  Sterimol/L: 16.5048 
 
 Surface and Volume Properties
  Accessible surface: 549.731  Positive charged surface: 221.787  Negative charged surface: 327.944  Volume: 280.25
  Hydrophobic surface: 402.187  Hydrophilic surface: 147.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.