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ENAMINE-ZINC03536366

 MMsINC code: MMs01496299
Type: Neutral
Formula: C21H18ClFN2O5S2
SMILES:   Clc1c2c(sc1C(OCC(=O)N1CCN(S(=O)(=O)c3ccccc3)CC1)=O)cc(F)cc2
InChI:   InChI=1/C21H18ClFN2O5S2/c22-19-16-7-6-14(23)12-17(16)31-20(19)21(27)30-13-18(26)24-8-10-25(11-9-24)32(28,29)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2

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Potential Energy
Epot(MMFF94)=88.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.967 g/mol  logS: -6.37255  SlogP: 3.3837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541845  Sterimol/B1: 2.52044  Sterimol/B2: 3.17439  Sterimol/B3: 6.16103
  Sterimol/B4: 6.27617  Sterimol/L: 21.5735 
 
 Surface and Volume Properties
  Accessible surface: 717.307  Positive charged surface: 344.517  Negative charged surface: 367.894  Volume: 402.375
  Hydrophobic surface: 597.531  Hydrophilic surface: 119.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.