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ENAMINE-ZINC03339596

 MMsINC code: MMs01382282
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1c2CC(CCc2c2c1ncnc2NCC(O)c1ccccc1)C
InChI:   InChI=1/C19H21N3OS/c1-12-7-8-14-16(9-12)24-19-17(14)18(21-11-22-19)20-10-15(23)13-5-3-2-4-6-13/h2-6,11-12,15,23H,7-10H2,1H3,(H,20,21,22)/t12-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=74.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -5.82978  SlogP: 4.05704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537694  Sterimol/B1: 2.46152  Sterimol/B2: 3.58014  Sterimol/B3: 3.75052
  Sterimol/B4: 8.7972  Sterimol/L: 17.3184 
 
 Surface and Volume Properties
  Accessible surface: 588.101  Positive charged surface: 379.047  Negative charged surface: 202.902  Volume: 324.75
  Hydrophobic surface: 453.144  Hydrophilic surface: 134.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.