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PUBCHEM-ZINC00047983

 MMsINC code: MMs02630040
Type: Neutral
Formula: C10H8N4O3S
SMILES:   s1ccnc1NC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H8N4O3S/c15-9(13-10-11-4-5-18-10)12-7-2-1-3-8(6-7)14(16)17/h1-6H,(H2,11,12,13,15)

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Potential Energy
Epot(MMFF94)=50.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.265 g/mol  logS: -3.51365  SlogP: 2.6953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183893  Sterimol/B1: 2.23384  Sterimol/B2: 2.55053  Sterimol/B3: 3.20814
  Sterimol/B4: 5.72694  Sterimol/L: 15.8891 
 
 Surface and Volume Properties
  Accessible surface: 450.918  Positive charged surface: 220.002  Negative charged surface: 230.916  Volume: 212.75
  Hydrophobic surface: 277.653  Hydrophilic surface: 173.265
 
 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.