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ASINEX-ZINC04129083

 MMsINC code: MMs00306674
Type: Neutral
Formula: C25H14ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1c3c4c5c(cc3)cccc5ccc4cc1)cccc2
InChI:   InChI=1/C25H14ClNOS/c26-23-18-6-1-2-7-20(18)29-24(23)25(28)27-19-13-11-16-9-8-14-4-3-5-15-10-12-17(19)22(16)21(14)15/h1-13H,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.912 g/mol  logS: -10.8277  SlogP: 7.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104116  Sterimol/B1: 2.70011  Sterimol/B2: 3.39638  Sterimol/B3: 5.12027
  Sterimol/B4: 5.26224  Sterimol/L: 19.1401 
 
 Surface and Volume Properties
  Accessible surface: 629.565  Positive charged surface: 265.263  Negative charged surface: 327.872  Volume: 367.75
  Hydrophobic surface: 601.307  Hydrophilic surface: 28.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.