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ENAMINE-ZINC02646845

 MMsINC code: MMs01272750
Type: Neutral
Formula: C20H23N5O2S
SMILES:   S(CC(=O)N(Cc1ccccc1)C(C)(C)C)c1nnnn1-c1ccc(O)cc1
InChI:   InChI=1/C20H23N5O2S/c1-20(2,3)24(13-15-7-5-4-6-8-15)18(27)14-28-19-21-22-23-25(19)16-9-11-17(26)12-10-16/h4-12,26H,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.503 g/mol  logS: -5.13063  SlogP: 3.5537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747752  Sterimol/B1: 3.35384  Sterimol/B2: 3.47854  Sterimol/B3: 3.85789
  Sterimol/B4: 8.07793  Sterimol/L: 16.7744 
 
 Surface and Volume Properties
  Accessible surface: 636.295  Positive charged surface: 332.027  Negative charged surface: 270.558  Volume: 369.5
  Hydrophobic surface: 448.705  Hydrophilic surface: 187.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.