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ENAMINE-ZINC03273632

 MMsINC code: MMs01344081
Type: Neutral
Formula: C19H21ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(O)C)C(OCC(=O)Nc2ccc(cc2)C)=O)cc1
InChI:   InChI=1/C19H21ClN2O6S/c1-12-3-7-15(8-4-12)21-17(24)11-28-19(25)18(13(2)23)22-29(26,27)16-9-5-14(20)6-10-16/h3-10,13,18,22-23H,11H2,1-2H3,(H,21,24)/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.904 g/mol  logS: -4.96034  SlogP: 1.85802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577682  Sterimol/B1: 3.28019  Sterimol/B2: 4.58437  Sterimol/B3: 6.12897
  Sterimol/B4: 7.60688  Sterimol/L: 18.4967 
 
 Surface and Volume Properties
  Accessible surface: 691.838  Positive charged surface: 366.931  Negative charged surface: 324.907  Volume: 380.125
  Hydrophobic surface: 506.203  Hydrophilic surface: 185.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.