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ENAMINE-ZINC04501177

 MMsINC code: MMs01543644
Type: Neutral
Formula: C19H18N4OS
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1nncn1-c1ccccc1C
InChI:   InChI=1/C19H18N4OS/c1-14-6-2-4-8-16(14)23-13-20-21-19(23)25-12-18(24)22-11-10-15-7-3-5-9-17(15)22/h2-9,13H,10-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -5.55917  SlogP: 3.25709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544036  Sterimol/B1: 2.33981  Sterimol/B2: 4.01865  Sterimol/B3: 5.55309
  Sterimol/B4: 5.76709  Sterimol/L: 17.0019 
 
 Surface and Volume Properties
  Accessible surface: 595.503  Positive charged surface: 346.399  Negative charged surface: 249.104  Volume: 330.125
  Hydrophobic surface: 500.55  Hydrophilic surface: 94.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.