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ENAMINE-ZINC03885200

 MMsINC code: MMs01527071
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(cc2C)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H13ClN2O4S/c1-9-3-6-13(10(2)7-9)16-22(20,21)11-4-5-12(15)14(8-11)17(18)19/h3-8,16H,1-2H3

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Potential Energy
Epot(MMFF94)=69.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -5.20563  SlogP: 3.66584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248461  Sterimol/B1: 3.6226  Sterimol/B2: 3.77913  Sterimol/B3: 5.09671
  Sterimol/B4: 6.72206  Sterimol/L: 12.7576 
 
 Surface and Volume Properties
  Accessible surface: 511.833  Positive charged surface: 216.763  Negative charged surface: 295.07  Volume: 279.75
  Hydrophobic surface: 369.732  Hydrophilic surface: 142.101
 
 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.