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ENAMINE-ZINC03356385

 MMsINC code: MMs01392938
Type: Neutral
Formula: C18H20ClN3O5S2
SMILES:   Clc1sc(S(=O)(=O)N2CCN(CC2)C(C(=O)Nc2cc3OCOc3cc2)C)cc1
InChI:   InChI=1/C18H20ClN3O5S2/c1-12(18(23)20-13-2-3-14-15(10-13)27-11-26-14)21-6-8-22(9-7-21)29(24,25)17-5-4-16(19)28-17/h2-5,10,12H,6-9,11H2,1H3,(H,20,23)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.959 g/mol  logS: -4.63447  SlogP: 2.4637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960406  Sterimol/B1: 2.5214  Sterimol/B2: 5.40547  Sterimol/B3: 5.59083
  Sterimol/B4: 6.66923  Sterimol/L: 17.727 
 
 Surface and Volume Properties
  Accessible surface: 665.368  Positive charged surface: 363.734  Negative charged surface: 301.634  Volume: 375
  Hydrophobic surface: 498.958  Hydrophilic surface: 166.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01392939
ENAMINE-ZINC03356385