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ENAMINE-ZINC03238693

 MMsINC code: MMs01323445
Type: Neutral
Formula: C26H21ClF4N2O5S
SMILES:   Clc1ccc(NC(=O)COC(=O)CC2N(S(=O)(=O)c3ccc(F)cc3)CCc3c2cccc3)c
c1C(F)(F)F
InChI:   InChI=1/C26H21ClF4N2O5S/c27-22-10-7-18(13-21(22)26(29,30)31)32-24(34)15-38-25(35)14-23-20-4-2-1-3-16(20)11-12-33(23)39(36,37)19-8-5-17(28)6-9-19/h1-10,13,23H,11-12,14-15H2,(H,32,34)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=131.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.974 g/mol  logS: -7.62255  SlogP: 5.76497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0854545  Sterimol/B1: 2.54023  Sterimol/B2: 3.92155  Sterimol/B3: 4.26936
  Sterimol/B4: 12.0634  Sterimol/L: 17.944 
 
 Surface and Volume Properties
  Accessible surface: 796.262  Positive charged surface: 352.589  Negative charged surface: 443.673  Volume: 464.875
  Hydrophobic surface: 585.661  Hydrophilic surface: 210.601
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.