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CHEMDIV-ZINC04778392

 MMsINC code: MMs00953164
Type: Neutral
Formula: C13H16ClNO5S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(O)=O)c(OC)cc1
InChI:   InChI=1/C13H16ClNO5S/c1-20-11-5-4-10(14)7-12(11)21(18,19)15-6-2-3-9(8-15)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=25.3649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.792 g/mol  logS: -2.38781  SlogP: 1.8339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104802  Sterimol/B1: 2.43745  Sterimol/B2: 2.71941  Sterimol/B3: 4.74613
  Sterimol/B4: 8.52318  Sterimol/L: 13.7543 
 
 Surface and Volume Properties
  Accessible surface: 511.77  Positive charged surface: 288.6  Negative charged surface: 223.171  Volume: 276.125
  Hydrophobic surface: 368.386  Hydrophilic surface: 143.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00953165
CHEMDIV-ZINC04778392