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ENAMINE-ZINC03281334

 MMsINC code: MMs01348067
Type: Neutral
Formula: C16H16N4OS
SMILES:   S=C(Nc1ccccc1OCC)Nc1cc2n[nH]cc2cc1
InChI:   InChI=1/C16H16N4OS/c1-2-21-15-6-4-3-5-13(15)19-16(22)18-12-8-7-11-10-17-20-14(11)9-12/h3-10H,2H2,1H3,(H,17,20)(H2,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.397 g/mol  logS: -5.129  SlogP: 3.7705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278125  Sterimol/B1: 1.97085  Sterimol/B2: 2.61361  Sterimol/B3: 3.24674
  Sterimol/B4: 8.44143  Sterimol/L: 16.1765 
 
 Surface and Volume Properties
  Accessible surface: 565.241  Positive charged surface: 338.434  Negative charged surface: 220.554  Volume: 290.125
  Hydrophobic surface: 358.01  Hydrophilic surface: 207.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.