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ENAMINE-ZINC03459337

 MMsINC code: MMs01456165
Type: Neutral
Formula: C20H20ClN5O3S2
SMILES:   Clc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)c(Sc2nncn2C)cc1
InChI:   InChI=1/C20H20ClN5O3S2/c1-25-13-22-24-20(25)30-18-8-7-15(21)12-17(18)23-19(27)14-5-4-6-16(11-14)31(28,29)26-9-2-3-10-26/h4-8,11-13H,2-3,9-10H2,1H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.997 g/mol  logS: -6.49461  SlogP: 4.0157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148218  Sterimol/B1: 2.46448  Sterimol/B2: 4.62535  Sterimol/B3: 5.09281
  Sterimol/B4: 11.059  Sterimol/L: 16.201 
 
 Surface and Volume Properties
  Accessible surface: 711.197  Positive charged surface: 401.272  Negative charged surface: 309.925  Volume: 408.125
  Hydrophobic surface: 588.243  Hydrophilic surface: 122.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.