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ASINEX-ZINC04858982

 MMsINC code: MMs00386350
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S=C(N(CCc1[nH]c2c(n1)cccc2)C1CCCC1)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C23H26N4O2S/c1-29-22(28)17-10-4-5-11-18(17)26-23(30)27(16-8-2-3-9-16)15-14-21-24-19-12-6-7-13-20(19)25-21/h4-7,10-13,16H,2-3,8-9,14-15H2,1H3,(H,24,25)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=233.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -6.19432  SlogP: 4.53357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139926  Sterimol/B1: 2.41099  Sterimol/B2: 2.55432  Sterimol/B3: 6.28071
  Sterimol/B4: 11.051  Sterimol/L: 15.9369 
 
 Surface and Volume Properties
  Accessible surface: 698.835  Positive charged surface: 473.607  Negative charged surface: 225.227  Volume: 400
  Hydrophobic surface: 609.438  Hydrophilic surface: 89.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.