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ENAMINE-ZINC03538293

 MMsINC code: MMs01497336
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S(CC(=O)NC1CCCc2c1cccc2)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C20H19N3O2S/c24-18(21-17-12-6-10-14-7-4-5-11-16(14)17)13-26-20-23-22-19(25-20)15-8-2-1-3-9-15/h1-5,7-9,11,17H,6,10,12-13H2,(H,21,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=74.4129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -7.81638  SlogP: 4.11797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285848  Sterimol/B1: 3.3114  Sterimol/B2: 3.62717  Sterimol/B3: 4.72202
  Sterimol/B4: 5.12117  Sterimol/L: 20.6203 
 
 Surface and Volume Properties
  Accessible surface: 644.504  Positive charged surface: 361.551  Negative charged surface: 282.953  Volume: 341.375
  Hydrophobic surface: 500.264  Hydrophilic surface: 144.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.