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ENAMINE-ZINC06087812

 MMsINC code: MMs01656030
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)N1C(CCCC1C)C)C2=O)C
InChI:   InChI=1/C20H27N3O2S/c1-12-7-8-15-16(9-12)26-19-18(15)20(25)22(11-21-19)10-17(24)23-13(2)5-4-6-14(23)3/h11-14H,4-10H2,1-3H3/t12-,13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -5.02593  SlogP: 3.77794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782621  Sterimol/B1: 2.89411  Sterimol/B2: 4.25961  Sterimol/B3: 4.74412
  Sterimol/B4: 6.19877  Sterimol/L: 18.4499 
 
 Surface and Volume Properties
  Accessible surface: 623.132  Positive charged surface: 436.29  Negative charged surface: 186.843  Volume: 360
  Hydrophobic surface: 490.505  Hydrophilic surface: 132.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.