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PUBCHEM-ZINC05112719

 MMsINC code: MMs03201138
Type: Neutral
Formula: C16H10ClNO5S
SMILES:   Clc1cc(ccc1C(O)=O)-c1oc(cc1)\C=C\1/SC(=O)N(C)C/1=O
InChI:   InChI=1/C16H10ClNO5S/c1-18-14(19)13(24-16(18)22)7-9-3-5-12(23-9)8-2-4-10(15(20)21)11(17)6-8/h2-7H,1H3,(H,20,21)/b13-7+

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Potential Energy
Epot(MMFF94)=55.7027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.777 g/mol  logS: -5.83511  SlogP: 3.9643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00695182  Sterimol/B1: 2.20147  Sterimol/B2: 2.54749  Sterimol/B3: 2.93427
  Sterimol/B4: 8.68756  Sterimol/L: 15.8232 
 
 Surface and Volume Properties
  Accessible surface: 550.262  Positive charged surface: 269.587  Negative charged surface: 280.675  Volume: 295.125
  Hydrophobic surface: 348.971  Hydrophilic surface: 201.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03201139
PUBCHEM-ZINC05112719