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ENAMINE-ZINC05794675

 MMsINC code: MMs01639546
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1oc(nn1)-c1cc(cc(c1)C)C
InChI:   InChI=1/C19H25N3O2S/c1-12-8-13(2)10-15(9-12)18-21-22-19(24-18)25-11-17(23)20-16-7-5-4-6-14(16)3/h8-10,14,16H,4-7,11H2,1-3H3,(H,20,23)/t14-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=53.7269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -7.76837  SlogP: 4.14044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252149  Sterimol/B1: 2.33586  Sterimol/B2: 3.28834  Sterimol/B3: 4.2099
  Sterimol/B4: 7.18167  Sterimol/L: 20.7679 
 
 Surface and Volume Properties
  Accessible surface: 662.328  Positive charged surface: 417.663  Negative charged surface: 244.665  Volume: 352
  Hydrophobic surface: 504.15  Hydrophilic surface: 158.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.