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ENAMINE-ZINC05021177

 MMsINC code: MMs01576814
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(C(C(=O)Nc1c(cc(cc1C)C)C)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C20H21N3O2S/c1-12-10-13(2)17(14(3)11-12)21-18(24)15(4)26-20-23-22-19(25-20)16-8-6-5-7-9-16/h5-11,15H,1-4H3,(H,21,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=101.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -8.09355  SlogP: 4.78116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418461  Sterimol/B1: 3.13044  Sterimol/B2: 4.64098  Sterimol/B3: 4.75581
  Sterimol/B4: 4.78693  Sterimol/L: 21.445 
 
 Surface and Volume Properties
  Accessible surface: 643.478  Positive charged surface: 354.992  Negative charged surface: 288.486  Volume: 353.375
  Hydrophobic surface: 505.833  Hydrophilic surface: 137.645
 
 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.