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ENAMINE-ZINC03360195

 MMsINC code: MMs01395425
Type: Neutral
Formula: C21H23ClN2O6S
SMILES:   Clc1ccc(cc1)CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChI:   InChI=1/C21H23ClN2O6S/c1-15-2-7-18(31(27,28)24-8-10-29-11-9-24)12-19(15)21(26)30-14-20(25)23-13-16-3-5-17(22)6-4-16/h2-7,12H,8-11,13-14H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=91.0179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.942 g/mol  logS: -5.12033  SlogP: 2.40892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384797  Sterimol/B1: 2.11223  Sterimol/B2: 3.01177  Sterimol/B3: 4.79888
  Sterimol/B4: 10.5649  Sterimol/L: 21.6121 
 
 Surface and Volume Properties
  Accessible surface: 744.102  Positive charged surface: 443.626  Negative charged surface: 300.476  Volume: 403.5
  Hydrophobic surface: 594.903  Hydrophilic surface: 149.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.