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ENAMINE-ZINC03314952

 MMsINC code: MMs01366316
Type: Neutral
Formula: C19H20ClN3O7S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(O)C)C(OCC(=O)NNC(=O)c2ccccc2)=O)cc1
InChI:   InChI=1/C19H20ClN3O7S/c1-12(24)17(23-31(28,29)15-9-7-14(20)8-10-15)19(27)30-11-16(25)21-22-18(26)13-5-3-2-4-6-13/h2-10,12,17,23-24H,11H2,1H3,(H,21,25)(H,22,26)/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.902 g/mol  logS: -4.71495  SlogP: 0.3721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517355  Sterimol/B1: 2.54661  Sterimol/B2: 4.1817  Sterimol/B3: 6.2817
  Sterimol/B4: 6.59725  Sterimol/L: 21.6436 
 
 Surface and Volume Properties
  Accessible surface: 720.101  Positive charged surface: 346.318  Negative charged surface: 373.783  Volume: 392.625
  Hydrophobic surface: 470.519  Hydrophilic surface: 249.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.