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ENAMINE-ZINC03324459

 MMsINC code: MMs01372195
Type: Neutral
Formula: C17H18ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)NC(CCc2ccccc2)C)cc1C(O)=O
InChI:   InChI=1/C17H18ClNO4S/c1-12(7-8-13-5-3-2-4-6-13)19-24(22,23)14-9-10-16(18)15(11-14)17(20)21/h2-6,9-12,19H,7-8H2,1H3,(H,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=36.3672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.853 g/mol  logS: -4.2849  SlogP: 3.33777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259529  Sterimol/B1: 2.1805  Sterimol/B2: 3.39484  Sterimol/B3: 5.84629
  Sterimol/B4: 9.52041  Sterimol/L: 13.5339 
 
 Surface and Volume Properties
  Accessible surface: 585.271  Positive charged surface: 293.028  Negative charged surface: 292.243  Volume: 322.125
  Hydrophobic surface: 404.81  Hydrophilic surface: 180.461
 
 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


MMs01372196
ENAMINE-ZINC03324459