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PEAKDALE-ZINC01505601

 MMsINC code: MMs02613898
Type: Neutral
Formula: C23H24N6O3S
SMILES:   S(=O)(=O)(NC(=O)N1Cc2c(nc(nc2N2CCCC2)-c2ccncc2)CC1)c1ccccc1
InChI:   InChI=1/C23H24N6O3S/c30-23(27-33(31,32)18-6-2-1-3-7-18)29-15-10-20-19(16-29)22(28-13-4-5-14-28)26-21(25-20)17-8-11-24-12-9-17/h1-3,6-9,11-12H,4-5,10,13-16H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.55 g/mol  logS: -4.77141  SlogP: 2.86177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050709  Sterimol/B1: 2.85351  Sterimol/B2: 5.34074  Sterimol/B3: 5.40258
  Sterimol/B4: 6.40381  Sterimol/L: 19.625 
 
 Surface and Volume Properties
  Accessible surface: 729.635  Positive charged surface: 486.482  Negative charged surface: 237.331  Volume: 415.5
  Hydrophobic surface: 589.863  Hydrophilic surface: 139.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.