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ENAMINE-ZINC03394757

 MMsINC code: MMs01416082
Type: Neutral
Formula: C12H13ClF3NO4S2
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)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=35.3374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.818 g/mol  logS: -4.20319  SlogP: 3.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251829  Sterimol/B1: 2.38748  Sterimol/B2: 3.14426  Sterimol/B3: 5.51802
  Sterimol/B4: 9.16438  Sterimol/L: 11.991 
 
 Surface and Volume Properties
  Accessible surface: 525.382  Positive charged surface: 197.097  Negative charged surface: 328.286  Volume: 288.5
  Hydrophobic surface: 231.476  Hydrophilic surface: 293.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01416083
ENAMINE-ZINC03394757