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ENAMINE-ZINC03500650

 MMsINC code: MMs01476653
Type: Neutral
Formula: C20H21N5OS
SMILES:   S(CC(=O)N(Cc1ccccc1)C(C)C)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C20H21N5OS/c1-14(2)24(12-15-8-4-3-5-9-15)18(26)13-27-20-23-22-19-21-16-10-6-7-11-17(16)25(19)20/h3-11,14H,12-13H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.488 g/mol  logS: -6.38985  SlogP: 4.12  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505269  Sterimol/B1: 2.30082  Sterimol/B2: 3.70535  Sterimol/B3: 4.8764
  Sterimol/B4: 7.46033  Sterimol/L: 17.8162 
 
 Surface and Volume Properties
  Accessible surface: 634.282  Positive charged surface: 361.777  Negative charged surface: 272.505  Volume: 359.875
  Hydrophobic surface: 447.164  Hydrophilic surface: 187.118
 
 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.