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ENAMINE-ZINC03887846

 MMsINC code: MMs01529000
Type: Neutral
Formula: C17H17ClN4OS
SMILES:   Clc1nc(nc2sc(C(=O)N(CC)CC)c(c12)C)-c1ncccc1
InChI:   InChI=1/C17H17ClN4OS/c1-4-22(5-2)17(23)13-10(3)12-14(18)20-15(21-16(12)24-13)11-8-6-7-9-19-11/h6-9H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.869 g/mol  logS: -6.00249  SlogP: 4.19712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251142  Sterimol/B1: 2.22359  Sterimol/B2: 4.13459  Sterimol/B3: 4.8811
  Sterimol/B4: 5.92848  Sterimol/L: 17.9814 
 
 Surface and Volume Properties
  Accessible surface: 576.796  Positive charged surface: 340.488  Negative charged surface: 230.661  Volume: 320.875
  Hydrophobic surface: 454.438  Hydrophilic surface: 122.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.