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MAYBRIDGE-ZINC00138431

 MMsINC code: MMs02138851
Type: Neutral
Formula: C14H14ClNO2S
SMILES:   Clc1ccc(SCc2c[nH+]c(C)c([O-])c2CO)cc1
InChI:   InChI=1/C14H14ClNO2S/c1-9-14(18)13(7-17)10(6-16-9)8-19-12-4-2-11(15)3-5-12/h2-6,17-18H,7-8H2,1H3

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Potential Energy
Epot(MMFF94)=64.5616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.79 g/mol  logS: -3.60885  SlogP: 3.92372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748394  Sterimol/B1: 3.40072  Sterimol/B2: 3.72145  Sterimol/B3: 4.01836
  Sterimol/B4: 5.36785  Sterimol/L: 16.6094 
 
 Surface and Volume Properties
  Accessible surface: 511.052  Positive charged surface: 276.038  Negative charged surface: 235.013  Volume: 263.75
  Hydrophobic surface: 358.29  Hydrophilic surface: 152.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  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: no related molecules available.