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PUBCHEM-ZINC02736078

 MMsINC code: MMs02913477
Type: Neutral
Formula: C16H10ClNO5S
SMILES:   Clc1ccc(cc1-c1oc(cc1)\C=C/1\SC(=O)N(C)C\1=O)C(O)=O
InChI:   InChI=1/C16H10ClNO5S/c1-18-14(19)13(24-16(18)22)7-9-3-5-12(23-9)10-6-8(15(20)21)2-4-11(10)17/h2-7H,1H3,(H,20,21)/b13-7-

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Potential Energy
Epot(MMFF94)=39.922 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: 0.0436427  Sterimol/B1: 3.39107  Sterimol/B2: 3.64655  Sterimol/B3: 3.77131
  Sterimol/B4: 7.01358  Sterimol/L: 15.2568 
 
 Surface and Volume Properties
  Accessible surface: 563.582  Positive charged surface: 284.659  Negative charged surface: 278.923  Volume: 296.25
  Hydrophobic surface: 349.256  Hydrophilic surface: 214.326
 
 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


MMs02913478
PUBCHEM-ZINC02736078