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ENAMINE-ZINC03316005

 MMsINC code: MMs01366926
Type: Neutral
Formula: C19H16ClNO4S
SMILES:   Clc1ccccc1C(NS(=O)(=O)c1cc2c(cc1)cccc2)CC(O)=O
InChI:   InChI=1/C19H16ClNO4S/c20-17-8-4-3-7-16(17)18(12-19(22)23)21-26(24,25)15-10-9-13-5-1-2-6-14(13)11-15/h1-11,18,21H,12H2,(H,22,23)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=34.7542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.859 g/mol  logS: -5.48069  SlogP: 4.083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178259  Sterimol/B1: 4.03344  Sterimol/B2: 4.49407  Sterimol/B3: 5.20893
  Sterimol/B4: 5.38979  Sterimol/L: 15.6251 
 
 Surface and Volume Properties
  Accessible surface: 557.496  Positive charged surface: 276.573  Negative charged surface: 275.778  Volume: 334.375
  Hydrophobic surface: 402.959  Hydrophilic surface: 154.537
 
 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


MMs01366927
ENAMINE-ZINC03316005