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ENAMINE-ZINC06087781

 MMsINC code: MMs01656001
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)Nc1cc(OC)ccc1)C2=O)C
InChI:   InChI=1/C20H21N3O3S/c1-12-6-7-15-16(8-12)27-19-18(15)20(25)23(11-21-19)10-17(24)22-13-4-3-5-14(9-13)26-2/h3-5,9,11-12H,6-8,10H2,1-2H3,(H,22,24)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.59759  SlogP: 3.63574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577728  Sterimol/B1: 2.47075  Sterimol/B2: 3.89513  Sterimol/B3: 4.16478
  Sterimol/B4: 7.72999  Sterimol/L: 19.1874 
 
 Surface and Volume Properties
  Accessible surface: 645.005  Positive charged surface: 437.967  Negative charged surface: 207.038  Volume: 356
  Hydrophobic surface: 509.481  Hydrophilic surface: 135.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.