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MAYBRIDGE-ZINC00112976

 MMsINC code: MMs02133775
Type: Neutral
Formula: C14H10N4O2S
SMILES:   s1cc(nc1Nc1ccncc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H10N4O2S/c19-18(20)12-3-1-10(2-4-12)13-9-21-14(17-13)16-11-5-7-15-8-6-11/h1-9H,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.326 g/mol  logS: -4.40384  SlogP: 3.8569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125744  Sterimol/B1: 2.56518  Sterimol/B2: 2.70779  Sterimol/B3: 2.81582
  Sterimol/B4: 5.13476  Sterimol/L: 17.3923 
 
 Surface and Volume Properties
  Accessible surface: 506.04  Positive charged surface: 260.819  Negative charged surface: 245.221  Volume: 258.5
  Hydrophobic surface: 366.837  Hydrophilic surface: 139.203
 
 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.