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ENAMINE-ZINC05795114

 MMsINC code: MMs01639612
Type: Neutral
Formula: C21H29N3O2S
SMILES:   S(CC(=O)N1CC(CC(C1)C)C)c1oc(nn1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H29N3O2S/c1-14-10-15(2)12-24(11-14)18(25)13-27-20-23-22-19(26-20)16-6-8-17(9-7-16)21(3,4)5/h6-9,14-15H,10-13H2,1-5H3/t14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -8.2189  SlogP: 4.6307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174544  Sterimol/B1: 1.969  Sterimol/B2: 3.55451  Sterimol/B3: 3.65676
  Sterimol/B4: 7.29589  Sterimol/L: 21.8423 
 
 Surface and Volume Properties
  Accessible surface: 699.167  Positive charged surface: 446.149  Negative charged surface: 253.018  Volume: 387.125
  Hydrophobic surface: 468.87  Hydrophilic surface: 230.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.