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ENAMINE-ZINC03481325

 MMsINC code: MMs01466204
Type: Neutral
Formula: C20H21ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)Nc2ccccc2C)=O)cc1
InChI:   InChI=1/C20H21ClN2O5S/c1-14-5-2-3-6-17(14)22-19(24)13-28-20(25)18-7-4-12-23(18)29(26,27)16-10-8-15(21)9-11-16/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.916 g/mol  logS: -5.15018  SlogP: 2.98342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411619  Sterimol/B1: 4.06013  Sterimol/B2: 4.12588  Sterimol/B3: 5.03822
  Sterimol/B4: 7.82187  Sterimol/L: 17.2848 
 
 Surface and Volume Properties
  Accessible surface: 674.787  Positive charged surface: 370.929  Negative charged surface: 303.858  Volume: 375.875
  Hydrophobic surface: 571.198  Hydrophilic surface: 103.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.