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ASINEX-ZINC00870717

 MMsINC code: MMs00201631
Type: Neutral
Formula: C21H16ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc(C(=O)Nc2ccccc2C)c(C)c1C#N
InChI:   InChI=1/C21H16ClN3O2S/c1-12-6-3-4-9-17(12)24-20(27)18-13(2)16(11-23)21(28-18)25-19(26)14-7-5-8-15(22)10-14/h3-10H,1-2H3,(H,24,27)(H,25,26)

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Potential Energy
Epot(MMFF94)=105.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.897 g/mol  logS: -6.84895  SlogP: 5.39462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118858  Sterimol/B1: 2.19249  Sterimol/B2: 2.23426  Sterimol/B3: 3.68624
  Sterimol/B4: 9.16573  Sterimol/L: 19.7807 
 
 Surface and Volume Properties
  Accessible surface: 663.111  Positive charged surface: 307.027  Negative charged surface: 356.085  Volume: 365.875
  Hydrophobic surface: 543.958  Hydrophilic surface: 119.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.