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ASINEX-ZINC04898798

 MMsINC code: MMs00398854
Type: Neutral
Formula: C23H20N4OS
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H20N4OS/c1-15-13-16-7-2-5-11-20(16)27(15)21(28)14-29-23-17(8-6-12-24-23)22-25-18-9-3-4-10-19(18)26-22/h2-12,15H,13-14H2,1H3,(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.506 g/mol  logS: -6.96628  SlogP: 4.69477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116107  Sterimol/B1: 2.38001  Sterimol/B2: 2.39897  Sterimol/B3: 3.61876
  Sterimol/B4: 10.0056  Sterimol/L: 18.416 
 
 Surface and Volume Properties
  Accessible surface: 661.636  Positive charged surface: 405.466  Negative charged surface: 256.17  Volume: 375.25
  Hydrophobic surface: 559.353  Hydrophilic surface: 102.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.