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ASINEX-ZINC04454717

 MMsINC code: MMs00338490
Type: Neutral
Formula: C18H17ClN2OS
SMILES:   Clc1cc(-c2sc3c(n2)cccc3)c(NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C18H17ClN2OS/c1-18(2,3)17(22)21-13-9-8-11(19)10-12(13)16-20-14-6-4-5-7-15(14)23-16/h4-10H,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.866 g/mol  logS: -6.3047  SlogP: 5.6013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534852  Sterimol/B1: 2.53522  Sterimol/B2: 3.20989  Sterimol/B3: 4.4525
  Sterimol/B4: 9.85473  Sterimol/L: 14.5434 
 
 Surface and Volume Properties
  Accessible surface: 569.009  Positive charged surface: 297.5  Negative charged surface: 271.509  Volume: 317.875
  Hydrophobic surface: 476.603  Hydrophilic surface: 92.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.