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IBS-ZINC02347439

 MMsINC code: MMs01839280
Type: Neutral
Formula: C14H15N3OS
SMILES:   s1cc(nc1NCC)-c1c2c([nH]c1)cc(OC)cc2
InChI:   InChI=1/C14H15N3OS/c1-3-15-14-17-13(8-19-14)11-7-16-12-6-9(18-2)4-5-10(11)12/h4-8,16H,3H2,1-2H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.36 g/mol  logS: -3.71538  SlogP: 3.7318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0097227  Sterimol/B1: 2.37728  Sterimol/B2: 2.38089  Sterimol/B3: 2.79997
  Sterimol/B4: 7.52192  Sterimol/L: 15.5527 
 
 Surface and Volume Properties
  Accessible surface: 508.901  Positive charged surface: 321.598  Negative charged surface: 175.611  Volume: 260.5
  Hydrophobic surface: 378.194  Hydrophilic surface: 130.707
 
 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.