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CHEMDIV-ZINC06721213

 MMsINC code: MMs01000737
Type: Neutral
Formula: C22H24N4O2S
SMILES:   S(CC(=O)Nc1cc(ccc1OC)C)c1nc2c(nc1N1CCCC1)cccc2
InChI:   InChI=1/C22H24N4O2S/c1-15-9-10-19(28-2)18(13-15)23-20(27)14-29-22-21(26-11-5-6-12-26)24-16-7-3-4-8-17(16)25-22/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -5.32852  SlogP: 4.27782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204691  Sterimol/B1: 2.1466  Sterimol/B2: 2.79462  Sterimol/B3: 4.23405
  Sterimol/B4: 10.04  Sterimol/L: 17.3745 
 
 Surface and Volume Properties
  Accessible surface: 706.815  Positive charged surface: 498.22  Negative charged surface: 208.596  Volume: 387.375
  Hydrophobic surface: 596.334  Hydrophilic surface: 110.481
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.