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ASINEX-ZINC03043286

 MMsINC code: MMs00284150
Type: Neutral
Formula: C10H8N4O4S
SMILES:   S\1CC(=O)N/C/1=N\N=C\c1cccc([N+](=O)[O-])c1O
InChI:   InChI=1/C10H8N4O4S/c15-8-5-19-10(12-8)13-11-4-6-2-1-3-7(9(6)16)14(17)18/h1-4,16H,5H2,(H,12,13,15)/b11-4+

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Potential Energy
Epot(MMFF94)=74.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.264 g/mol  logS: -3.87729  SlogP: 0.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00694455  Sterimol/B1: 2.36925  Sterimol/B2: 2.39463  Sterimol/B3: 3.22611
  Sterimol/B4: 6.1709  Sterimol/L: 14.0973 
 
 Surface and Volume Properties
  Accessible surface: 458.491  Positive charged surface: 222.262  Negative charged surface: 236.229  Volume: 223.5
  Hydrophobic surface: 197.664  Hydrophilic surface: 260.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.