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ASINEX-ZINC04725072

 MMsINC code: MMs00366069
Type: Neutral
Formula: C18H14ClN5O2S
SMILES:   Clc1ccccc1NC(=O)C1N=C(NC(=O)C1)Nc1sc2c(n1)cccc2
InChI:   InChI=1/C18H14ClN5O2S/c19-10-5-1-2-6-11(10)20-16(26)13-9-15(25)23-17(21-13)24-18-22-12-7-3-4-8-14(12)27-18/h1-8,13H,9H2,(H,20,26)(H2,21,22,23,24,25)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.862 g/mol  logS: -5.9586  SlogP: 3.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080647  Sterimol/B1: 3.31753  Sterimol/B2: 3.35748  Sterimol/B3: 3.92767
  Sterimol/B4: 7.50993  Sterimol/L: 17.652 
 
 Surface and Volume Properties
  Accessible surface: 620.154  Positive charged surface: 319.003  Negative charged surface: 301.151  Volume: 335.75
  Hydrophobic surface: 459.497  Hydrophilic surface: 160.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.