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ASINEX-ZINC00127576

 MMsINC code: MMs00079540
Type: Neutral
Formula: C17H13N3O3S
SMILES:   s1c(cnc1NC(=O)c1cc([N+](=O)[O-])ccc1)Cc1ccccc1
InChI:   InChI=1/C17H13N3O3S/c21-16(13-7-4-8-14(10-13)20(22)23)19-17-18-11-15(24-17)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=79.6307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.375 g/mol  logS: -5.57232  SlogP: 3.89437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564105  Sterimol/B1: 2.39719  Sterimol/B2: 4.08994  Sterimol/B3: 4.71416
  Sterimol/B4: 5.73851  Sterimol/L: 18.1266 
 
 Surface and Volume Properties
  Accessible surface: 575.416  Positive charged surface: 277.508  Negative charged surface: 297.907  Volume: 302.625
  Hydrophobic surface: 430.192  Hydrophilic surface: 145.224
 
 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.