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PEAKDALE-ZINC01505562

 MMsINC code: MMs02613891
Type: Neutral
Formula: C23H25N5O3S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCCC2)-c2ccncc2)CC1)c1cc(OC)ccc1
InChI:   InChI=1/C23H25N5O3S/c1-31-18-5-4-6-19(15-18)32(29,30)28-14-9-21-20(16-28)23(27-12-2-3-13-27)26-22(25-21)17-7-10-24-11-8-17/h4-8,10-11,15H,2-3,9,12-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.551 g/mol  logS: -4.57494  SlogP: 3.16077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048964  Sterimol/B1: 2.36245  Sterimol/B2: 4.99014  Sterimol/B3: 5.66904
  Sterimol/B4: 7.16715  Sterimol/L: 19.7811 
 
 Surface and Volume Properties
  Accessible surface: 716.034  Positive charged surface: 510.657  Negative charged surface: 200.563  Volume: 413.75
  Hydrophobic surface: 603.889  Hydrophilic surface: 112.145
 
 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.