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ENAMINE-ZINC03381389

 MMsINC code: MMs01407188
Type: Neutral
Formula: C21H19ClN2O5S
SMILES:   Clc1ccc(cc1)CNC(=O)COC(=O)CNS(=O)(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H19ClN2O5S/c22-18-8-5-15(6-9-18)12-23-20(25)14-29-21(26)13-24-30(27,28)19-10-7-16-3-1-2-4-17(16)11-19/h1-11,24H,12-14H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=56.5374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.911 g/mol  logS: -6.18367  SlogP: 2.8975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0422761  Sterimol/B1: 2.36988  Sterimol/B2: 4.03634  Sterimol/B3: 4.19972
  Sterimol/B4: 7.85315  Sterimol/L: 22.8758 
 
 Surface and Volume Properties
  Accessible surface: 736.466  Positive charged surface: 361.056  Negative charged surface: 364.339  Volume: 386.125
  Hydrophobic surface: 551.058  Hydrophilic surface: 185.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.