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CHEMDIV-ZINC02281363

 MMsINC code: MMs00872986
Type: Neutral
Formula: C23H24N4OS
SMILES:   s1c2c(ncnc2NC2CCCCC2)c2c3c(CCCC3)c(nc12)-c1occc1
InChI:   InChI=1/C23H24N4OS/c1-2-7-14(8-3-1)26-22-21-20(24-13-25-22)18-15-9-4-5-10-16(15)19(27-23(18)29-21)17-11-6-12-28-17/h6,11-14H,1-5,7-10H2,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -8.21429  SlogP: 6.12284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274447  Sterimol/B1: 2.3977  Sterimol/B2: 3.31488  Sterimol/B3: 3.53602
  Sterimol/B4: 9.08509  Sterimol/L: 19.5644 
 
 Surface and Volume Properties
  Accessible surface: 660.617  Positive charged surface: 459.988  Negative charged surface: 195.498  Volume: 382.625
  Hydrophobic surface: 572.619  Hydrophilic surface: 87.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.