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IBS-ZINC00527431

 MMsINC code: MMs01746847
Type: Neutral
Formula: C14H10N4O2S
SMILES:   S1c2n(N=C1c1occc1)c(nn2)COc1ccccc1
InChI:   InChI=1/C14H10N4O2S/c1-2-5-10(6-3-1)20-9-12-15-16-14-18(12)17-13(21-14)11-7-4-8-19-11/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.326 g/mol  logS: -4.81723  SlogP: 3.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586688  Sterimol/B1: 3.52209  Sterimol/B2: 3.56889  Sterimol/B3: 3.96955
  Sterimol/B4: 7.20419  Sterimol/L: 16.1367 
 
 Surface and Volume Properties
  Accessible surface: 533.03  Positive charged surface: 244.342  Negative charged surface: 288.688  Volume: 258.25
  Hydrophobic surface: 417.003  Hydrophilic surface: 116.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.