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ENAMINE-ZINC05794764

 MMsINC code: MMs01639557
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(C(C(=O)N(C)c1ccccc1)C)c1oc(nn1)-c1cc(cc(c1)C)C
InChI:   InChI=1/C20H21N3O2S/c1-13-10-14(2)12-16(11-13)18-21-22-20(25-18)26-15(3)19(24)23(4)17-8-6-5-7-9-17/h5-12,15H,1-4H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -8.14054  SlogP: 4.49704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328365  Sterimol/B1: 2.21431  Sterimol/B2: 3.90012  Sterimol/B3: 4.11679
  Sterimol/B4: 7.29405  Sterimol/L: 20.5 
 
 Surface and Volume Properties
  Accessible surface: 658.384  Positive charged surface: 373.025  Negative charged surface: 285.359  Volume: 354.625
  Hydrophobic surface: 524.512  Hydrophilic surface: 133.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.