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IBS-ZINC02414948

 MMsINC code: MMs01856489
Type: Neutral
Formula: C23H23N5OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCN(CC1)c1ncccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H23N5OS/c1-16-6-8-18(9-7-16)28-23-19(17(2)25-28)15-20(30-23)22(29)27-13-11-26(12-14-27)21-5-3-4-10-24-21/h3-10,15H,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.537 g/mol  logS: -5.7078  SlogP: 4.06124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972004  Sterimol/B1: 2.14631  Sterimol/B2: 3.99066  Sterimol/B3: 5.20487
  Sterimol/B4: 10.2233  Sterimol/L: 19.1059 
 
 Surface and Volume Properties
  Accessible surface: 701.753  Positive charged surface: 442.381  Negative charged surface: 254.089  Volume: 398.125
  Hydrophobic surface: 631.853  Hydrophilic surface: 69.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.