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IFLAB-ZINC05251406

 MMsINC code: MMs02083114
Type: Neutral
Formula: C13H11N3O4S
SMILES:   s1cccc1CNC(=O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H11N3O4S/c17-12(14-8-9-4-3-7-21-9)13(18)15-10-5-1-2-6-11(10)16(19)20/h1-7H,8H2,(H,14,17)(H,15,18)

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Potential Energy
Epot(MMFF94)=78.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.314 g/mol  logS: -4.12434  SlogP: 2.1776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353932  Sterimol/B1: 2.55203  Sterimol/B2: 3.33508  Sterimol/B3: 3.5756
  Sterimol/B4: 6.66705  Sterimol/L: 16.1908 
 
 Surface and Volume Properties
  Accessible surface: 517.552  Positive charged surface: 231.89  Negative charged surface: 285.662  Volume: 257.125
  Hydrophobic surface: 354.344  Hydrophilic surface: 163.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.