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ENAMINE-ZINC03430493

 MMsINC code: MMs01437216
Type: Neutral
Formula: C21H19ClN2O6S
SMILES:   Clc1cc(NC(=O)C(OC(=O)c2ccc(S(=O)(=O)NCc3occc3)cc2)C)ccc1
InChI:   InChI=1/C21H19ClN2O6S/c1-14(20(25)24-17-5-2-4-16(22)12-17)30-21(26)15-7-9-19(10-8-15)31(27,28)23-13-18-6-3-11-29-18/h2-12,14,23H,13H2,1H3,(H,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.91 g/mol  logS: -6.18199  SlogP: 3.8619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066436  Sterimol/B1: 1.969  Sterimol/B2: 4.109  Sterimol/B3: 5.96573
  Sterimol/B4: 7.43066  Sterimol/L: 23.1712 
 
 Surface and Volume Properties
  Accessible surface: 745.667  Positive charged surface: 343.66  Negative charged surface: 402.007  Volume: 398.75
  Hydrophobic surface: 555.53  Hydrophilic surface: 190.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.