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ENAMINE-ZINC03394757

 MMsINC code: MMs01416083
Type: Ionized
Formula: C12H12ClF3NO4S2-
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(CCSC)C(=O)[O-])C(F)(F)F
InChI:   InChI=1/C12H13ClF3NO4S2/c1-22-5-4-9(11(18)19)17-23(20,21)10-6-7(12(14,15)16)2-3-8(10)13/h2-3,6,9,17H,4-5H2,1H3,(H,18,19)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=31.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.81 g/mol  logS: -4.46364  SlogP: 1.8202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278993  Sterimol/B1: 2.55252  Sterimol/B2: 4.30634  Sterimol/B3: 5.27701
  Sterimol/B4: 8.6874  Sterimol/L: 12.2638 
 
 Surface and Volume Properties
  Accessible surface: 519.24  Positive charged surface: 163.026  Negative charged surface: 356.214  Volume: 289.125
  Hydrophobic surface: 235.492  Hydrophilic surface: 283.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01416082
ENAMINE-ZINC03394757