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ENAMINE-ZINC03341872

 MMsINC code: MMs01383594
Type: Neutral
Formula: C15H9N3O2S
SMILES:   S(c1ncnc2c1oc1c2cccc1)c1[n+]([O-])cccc1
InChI:   InChI=1/C15H9N3O2S/c19-18-8-4-3-7-12(18)21-15-14-13(16-9-17-15)10-5-1-2-6-11(10)20-14/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.322 g/mol  logS: -6.09148  SlogP: 3.1606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325783  Sterimol/B1: 2.79122  Sterimol/B2: 3.76  Sterimol/B3: 4.08463
  Sterimol/B4: 4.55564  Sterimol/L: 16.0028 
 
 Surface and Volume Properties
  Accessible surface: 494.187  Positive charged surface: 260.371  Negative charged surface: 228.318  Volume: 257.125
  Hydrophobic surface: 366.981  Hydrophilic surface: 127.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.