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ENAMINE-ZINC05602740

 MMsINC code: MMs01626533
Type: Neutral
Formula: C10H8N4O3S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)Nc1ccccc1
InChI:   InChI=1/C10H8N4O3S/c15-9(12-7-4-2-1-3-5-7)13-10-11-6-8(18-10)14(16)17/h1-6H,(H2,11,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.265 g/mol  logS: -3.82491  SlogP: 2.6953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013662  Sterimol/B1: 2.48494  Sterimol/B2: 2.72156  Sterimol/B3: 3.12376
  Sterimol/B4: 4.57638  Sterimol/L: 15.8509 
 
 Surface and Volume Properties
  Accessible surface: 455.539  Positive charged surface: 225.616  Negative charged surface: 229.923  Volume: 215
  Hydrophobic surface: 283.86  Hydrophilic surface: 171.679
 
 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.