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ASINEX-ZINC01329441

 MMsINC code: MMs00236665
Type: Neutral
Formula: C23H20N4OS
SMILES:   S(CC(=O)Nc1cc2CCCc2cc1)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H20N4OS/c28-21(25-17-11-10-15-5-3-6-16(15)13-17)14-29-23-18(7-4-12-24-23)22-26-19-8-1-2-9-20(19)27-22/h1-2,4,7-13H,3,5-6,14H2,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.506 g/mol  logS: -7.92221  SlogP: 4.84434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130525  Sterimol/B1: 2.89459  Sterimol/B2: 3.25381  Sterimol/B3: 3.25481
  Sterimol/B4: 10.6264  Sterimol/L: 19.6242 
 
 Surface and Volume Properties
  Accessible surface: 689.028  Positive charged surface: 445.3  Negative charged surface: 243.728  Volume: 376.375
  Hydrophobic surface: 591.667  Hydrophilic surface: 97.361
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.