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ENAMINE-ZINC03325320

 MMsINC code: MMs01372760
Type: Neutral
Formula: C15H12Cl3NO4S
SMILES:   Clc1ccccc1C(NS(=O)(=O)c1cc(Cl)cc(Cl)c1)CC(O)=O
InChI:   InChI=1/C15H12Cl3NO4S/c16-9-5-10(17)7-11(6-9)24(22,23)19-14(8-15(20)21)12-3-1-2-4-13(12)18/h1-7,14,19H,8H2,(H,20,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=9.86447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.689 g/mol  logS: -5.07139  SlogP: 4.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21775  Sterimol/B1: 3.8703  Sterimol/B2: 4.36218  Sterimol/B3: 5.66381
  Sterimol/B4: 5.7664  Sterimol/L: 15.2311 
 
 Surface and Volume Properties
  Accessible surface: 554.356  Positive charged surface: 201.622  Negative charged surface: 352.733  Volume: 313.75
  Hydrophobic surface: 418.125  Hydrophilic surface: 136.231
 
 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


MMs01372761
ENAMINE-ZINC03325320