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ENAMINE-ZINC03410399

MMsINC code: MMs01425316

Type: Neutral
Formula: C20H20N6O2S
SMILES:   S(CC(=O)N1NC(=CC1c1occc1)c1ccc(cc1)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C20H20N6O2S/c1-12-4-6-13(7-5-12)14-9-15(16-3-2-8-28-16)26(25-14)19(27)11-29-20-23-17(21)10-18(22)24-20/h2-10,15,25H,11H2,1H3,(H4,21,22,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.7788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.486 g/mol  logS: -6.22053  SlogP: 2.85922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387436  Sterimol/B1: 2.39449  Sterimol/B2: 3.8336  Sterimol/B3: 4.11026
  Sterimol/B4: 12.2537  Sterimol/L: 18.1897 
 
 Surface and Volume Properties
  Accessible surface: 694.557  Positive charged surface: 404.585  Negative charged surface: 289.972  Volume: 373
  Hydrophobic surface: 432.282  Hydrophilic surface: 262.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.