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ASINEX-ZINC01329296

 MMsINC code: MMs00236611
Type: Neutral
Formula: C20H22N4OS
SMILES:   S(CC(=O)N1CCCCC1C)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H22N4OS/c1-14-7-4-5-12-24(14)18(25)13-26-20-15(8-6-11-21-20)19-22-16-9-2-3-10-17(16)23-19/h2-3,6,8-11,14H,4-5,7,12-13H2,1H3,(H,22,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -5.7127  SlogP: 4.118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200738  Sterimol/B1: 2.57993  Sterimol/B2: 3.19988  Sterimol/B3: 3.67053
  Sterimol/B4: 9.55857  Sterimol/L: 17.3627 
 
 Surface and Volume Properties
  Accessible surface: 631.5  Positive charged surface: 441.065  Negative charged surface: 190.435  Volume: 351.875
  Hydrophobic surface: 540.417  Hydrophilic surface: 91.083
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.