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ENAMINE-ZINC06111846

 MMsINC code: MMs01656872
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2N=CN(CC(=O)N3CCCCC3C)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C20H21N3O2S/c1-14-7-5-6-10-23(14)18(24)12-22-13-21-19-16(20(22)25)11-17(26-19)15-8-3-2-4-9-15/h2-4,8-9,11,13-14H,5-7,10,12H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=79.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.48987  SlogP: 3.9317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060913  Sterimol/B1: 2.19995  Sterimol/B2: 3.58972  Sterimol/B3: 5.82588
  Sterimol/B4: 6.22268  Sterimol/L: 18.7111 
 
 Surface and Volume Properties
  Accessible surface: 608.476  Positive charged surface: 375.912  Negative charged surface: 232.563  Volume: 346.5
  Hydrophobic surface: 506.359  Hydrophilic surface: 102.117
 
 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.