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ASINEX-ZINC04349829

 MMsINC code: MMs00326628
Type: Neutral
Formula: C19H16ClN5O2S
SMILES:   Clc1c2c([nH]c3nc(SCC(=O)Nc4ccc(cc4)C)nnc23)c(OC)cc1
InChI:   InChI=1/C19H16ClN5O2S/c1-10-3-5-11(6-4-10)21-14(26)9-28-19-23-18-17(24-25-19)15-12(20)7-8-13(27-2)16(15)22-18/h3-8H,9H2,1-2H3,(H,21,26)(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.889 g/mol  logS: -8.0286  SlogP: 4.20732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00649045  Sterimol/B1: 2.59295  Sterimol/B2: 2.72053  Sterimol/B3: 3.3939
  Sterimol/B4: 6.19243  Sterimol/L: 22.448 
 
 Surface and Volume Properties
  Accessible surface: 676.481  Positive charged surface: 382.151  Negative charged surface: 288.216  Volume: 356.875
  Hydrophobic surface: 506.369  Hydrophilic surface: 170.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.