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ASINEX-ZINC01377219

 MMsINC code: MMs00251296
Type: Neutral
Formula: C20H21ClN4OS
SMILES:   Clc1ccc(cc1)C(=O)N1CCN(CC1)c1nc(nc2sc(C)c(c12)C)C
InChI:   InChI=1/C20H21ClN4OS/c1-12-13(2)27-19-17(12)18(22-14(3)23-19)24-8-10-25(11-9-24)20(26)15-4-6-16(21)7-5-15/h4-7H,8-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.934 g/mol  logS: -5.9751  SlogP: 4.23236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119758  Sterimol/B1: 2.72588  Sterimol/B2: 4.47992  Sterimol/B3: 4.99071
  Sterimol/B4: 8.64279  Sterimol/L: 17.0985 
 
 Surface and Volume Properties
  Accessible surface: 647.978  Positive charged surface: 355.716  Negative charged surface: 288.45  Volume: 368.125
  Hydrophobic surface: 569.089  Hydrophilic surface: 78.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.