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PUBCHEM-ZINC06079516

 MMsINC code: MMs03532081
Type: Neutral
Formula: C25H26N4O2S
SMILES:   S(=O)(=O)(Nc1ccccc1\C=N\c1nc2c(n1CCCC)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C25H26N4O2S/c1-3-4-17-29-24-12-8-7-11-23(24)27-25(29)26-18-20-9-5-6-10-22(20)28-32(30,31)21-15-13-19(2)14-16-21/h5-16,18,28H,3-4,17H2,1-2H3/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.575 g/mol  logS: -7.40503  SlogP: 5.96262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31816  Sterimol/B1: 2.39143  Sterimol/B2: 5.32064  Sterimol/B3: 6.40096
  Sterimol/B4: 10.0559  Sterimol/L: 15.5289 
 
 Surface and Volume Properties
  Accessible surface: 711.241  Positive charged surface: 421.854  Negative charged surface: 289.387  Volume: 428.75
  Hydrophobic surface: 601.602  Hydrophilic surface: 109.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.