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ENAMINE-ZINC02641471

 MMsINC code: MMs01269375
Type: Neutral
Formula: C17H18ClNO4S
SMILES:   Clc1ccc(cc1)C(NS(=O)(=O)c1ccc(cc1C)C)CC(O)=O
InChI:   InChI=1/C17H18ClNO4S/c1-11-3-8-16(12(2)9-11)24(22,23)19-15(10-17(20)21)13-4-6-14(18)7-5-13/h3-9,15,19H,10H2,1-2H3,(H,20,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=57.5274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.853 g/mol  logS: -4.2372  SlogP: 3.54664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952068  Sterimol/B1: 2.41058  Sterimol/B2: 3.65463  Sterimol/B3: 3.71991
  Sterimol/B4: 6.36187  Sterimol/L: 17.3353 
 
 Surface and Volume Properties
  Accessible surface: 558.858  Positive charged surface: 270.304  Negative charged surface: 288.554  Volume: 318.75
  Hydrophobic surface: 447.816  Hydrophilic surface: 111.042
 
 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


MMs01269376
ENAMINE-ZINC02641471