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PEAKDALE-ZINC01505960

 MMsINC code: MMs02613932
Type: Neutral
Formula: C23H25N5O3S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCCC2)-c2cccnc2)CC1)c1cc(OC)ccc1
InChI:   InChI=1/C23H25N5O3S/c1-31-18-7-4-8-19(14-18)32(29,30)28-13-9-21-20(16-28)23(27-11-2-3-12-27)26-22(25-21)17-6-5-10-24-15-17/h4-8,10,14-15H,2-3,9,11-13,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.226 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: 0.0486335  Sterimol/B1: 2.36569  Sterimol/B2: 4.67205  Sterimol/B3: 5.66031
  Sterimol/B4: 7.38007  Sterimol/L: 20.2483 
 
 Surface and Volume Properties
  Accessible surface: 715.992  Positive charged surface: 505.342  Negative charged surface: 205.553  Volume: 415.125
  Hydrophobic surface: 604.036  Hydrophilic surface: 111.956
 
 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.