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ENAMINE-ZINC03429195

 MMsINC code: MMs01436446
Type: Neutral
Formula: C18H17ClN4O3S2
SMILES:   Clc1cc2[nH]c(SCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2nc1
InChI:   InChI=1/C18H17ClN4O3S2/c19-13-9-15-17(20-10-13)22-18(21-15)27-11-16(24)12-3-5-14(6-4-12)28(25,26)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8,11H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.944 g/mol  logS: -6.70612  SlogP: 3.3708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423382  Sterimol/B1: 2.52563  Sterimol/B2: 3.99306  Sterimol/B3: 4.40947
  Sterimol/B4: 7.47662  Sterimol/L: 20.5868 
 
 Surface and Volume Properties
  Accessible surface: 675.352  Positive charged surface: 368.513  Negative charged surface: 306.839  Volume: 364.625
  Hydrophobic surface: 473.556  Hydrophilic surface: 201.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.