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ENAMINE-ZINC02646183

 MMsINC code: MMs01272319
Type: Neutral
Formula: C18H14ClF3N2O4S
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)cc1C(F)(F)F
InChI:   InChI=1/C18H14ClF3N2O4S/c19-14-6-5-11(8-13(14)18(20,21)22)29(27,28)24-16(17(25)26)7-10-9-23-15-4-2-1-3-12(10)15/h1-6,8-9,16,23-24H,7H2,(H,25,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=45.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.833 g/mol  logS: -5.12881  SlogP: 4.12577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.469737  Sterimol/B1: 2.41473  Sterimol/B2: 2.51247  Sterimol/B3: 6.33087
  Sterimol/B4: 6.85217  Sterimol/L: 12.6538 
 
 Surface and Volume Properties
  Accessible surface: 543.395  Positive charged surface: 241.72  Negative charged surface: 298.879  Volume: 344.5
  Hydrophobic surface: 277.59  Hydrophilic surface: 265.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01272320
ENAMINE-ZINC02646183