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CHEMBRIDGE-ZINC01053663

 MMsINC code: MMs00653730
Type: Neutral
Formula: C14H14N2O3S
SMILES:   s1cc(cc1CCC)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H14N2O3S/c1-2-4-13-7-10(9-20-13)14(17)15-11-5-3-6-12(8-11)16(18)19/h3,5-9H,2,4H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=60.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -4.82923  SlogP: 3.86107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202275  Sterimol/B1: 2.76139  Sterimol/B2: 3.17474  Sterimol/B3: 4.12276
  Sterimol/B4: 5.608  Sterimol/L: 16.5357 
 
 Surface and Volume Properties
  Accessible surface: 522.961  Positive charged surface: 249.763  Negative charged surface: 273.198  Volume: 262.125
  Hydrophobic surface: 379.426  Hydrophilic surface: 143.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.