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ENAMINE-ZINC03500633

 MMsINC code: MMs01476642
Type: Neutral
Formula: C16H14N4S
SMILES:   S(Cc1ccc(cc1)C)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C16H14N4S/c1-11-6-8-12(9-7-11)10-21-16-19-18-15-17-13-4-2-3-5-14(13)20(15)16/h2-9H,10H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -6.14277  SlogP: 4.19142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403884  Sterimol/B1: 3.61478  Sterimol/B2: 3.62356  Sterimol/B3: 3.81
  Sterimol/B4: 6.13475  Sterimol/L: 17.1205 
 
 Surface and Volume Properties
  Accessible surface: 537.376  Positive charged surface: 294.473  Negative charged surface: 242.903  Volume: 277.25
  Hydrophobic surface: 408.785  Hydrophilic surface: 128.591
 
 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.