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IBS-ZINC02424667

 MMsINC code: MMs01859670
Type: Neutral
Formula: C25H24N4O4S
SMILES:   S(=O)(=O)(N1c2nc3c(nc2N(C1)CCc1cc(OC)c(OC)cc1)cccc3)c1ccccc1
InChI:   InChI=1/C25H24N4O4S/c1-32-22-13-12-18(16-23(22)33-2)14-15-28-17-29(34(30,31)19-8-4-3-5-9-19)25-24(28)26-20-10-6-7-11-21(20)27-25/h3-13,16H,14-15,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.557 g/mol  logS: -4.7559  SlogP: 3.86247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664083  Sterimol/B1: 2.7739  Sterimol/B2: 5.57448  Sterimol/B3: 6.69344
  Sterimol/B4: 6.70347  Sterimol/L: 19.5358 
 
 Surface and Volume Properties
  Accessible surface: 759.375  Positive charged surface: 487.577  Negative charged surface: 271.798  Volume: 434.625
  Hydrophobic surface: 639.182  Hydrophilic surface: 120.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.