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ASINEX-ZINC04971005

 MMsINC code: MMs00418773
Type: Neutral
Formula: C24H21N3OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H21N3OS/c28-24(25-12-10-18-15-26-20-9-5-4-8-19(18)20)22-14-23-21(11-13-29-23)27(22)16-17-6-2-1-3-7-17/h1-9,11,13-15,26H,10,12,16H2,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.518 g/mol  logS: -5.37756  SlogP: 5.47127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068219  Sterimol/B1: 2.51389  Sterimol/B2: 3.66712  Sterimol/B3: 3.93451
  Sterimol/B4: 8.81098  Sterimol/L: 18.4575 
 
 Surface and Volume Properties
  Accessible surface: 652.698  Positive charged surface: 326.72  Negative charged surface: 321.145  Volume: 384.25
  Hydrophobic surface: 551.774  Hydrophilic surface: 100.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.