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CHEMDIV-ZINC02948713

 MMsINC code: MMs00896908
Type: Neutral
Formula: C23H26N4OS
SMILES:   S(CC(=O)NCc1ccccc1)c1nc(NC2CCCCC2)c2c(n1)cccc2
InChI:   InChI=1/C23H26N4OS/c28-21(24-15-17-9-3-1-4-10-17)16-29-23-26-20-14-8-7-13-19(20)22(27-23)25-18-11-5-2-6-12-18/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2,(H,24,28)(H,25,26,27)

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Potential Energy
Epot(MMFF94)=49.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -7.27689  SlogP: 5.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321531  Sterimol/B1: 3.60242  Sterimol/B2: 3.75659  Sterimol/B3: 5.24064
  Sterimol/B4: 7.27099  Sterimol/L: 20.785 
 
 Surface and Volume Properties
  Accessible surface: 735.866  Positive charged surface: 469.737  Negative charged surface: 260.151  Volume: 398.5
  Hydrophobic surface: 609.354  Hydrophilic surface: 126.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.