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ENAMINE-ZINC03281297

 MMsINC code: MMs01348049
Type: Neutral
Formula: C15H14N4S
SMILES:   S=C(Nc1ccc(cc1)C)Nc1cc2n[nH]cc2cc1
InChI:   InChI=1/C15H14N4S/c1-10-2-5-12(6-3-10)17-15(20)18-13-7-4-11-9-16-19-14(11)8-13/h2-9H,1H3,(H,16,19)(H2,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -5.22533  SlogP: 3.68022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227393  Sterimol/B1: 2.33715  Sterimol/B2: 3.02495  Sterimol/B3: 3.15506
  Sterimol/B4: 5.53448  Sterimol/L: 16.5339 
 
 Surface and Volume Properties
  Accessible surface: 508.045  Positive charged surface: 288.318  Negative charged surface: 214.545  Volume: 266.5
  Hydrophobic surface: 327.182  Hydrophilic surface: 180.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.