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ENAMINE-ZINC05795148

 MMsINC code: MMs01639617
Type: Neutral
Formula: C20H27N3O2S
SMILES:   S(CC(=O)NC1CCCCC1)c1oc(nn1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H27N3O2S/c1-20(2,3)15-11-9-14(10-12-15)18-22-23-19(25-18)26-13-17(24)21-16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -8.63834  SlogP: 4.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182908  Sterimol/B1: 2.1677  Sterimol/B2: 3.4671  Sterimol/B3: 3.89536
  Sterimol/B4: 4.86924  Sterimol/L: 22.8256 
 
 Surface and Volume Properties
  Accessible surface: 681.393  Positive charged surface: 436.636  Negative charged surface: 244.757  Volume: 369.625
  Hydrophobic surface: 482.946  Hydrophilic surface: 198.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.