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IBS-ZINC02281631

 MMsINC code: MMs01823011
Type: Neutral
Formula: C19H14ClNO4S
SMILES:   Clc1cc(ccc1)C(=O)Nc1scc(-c2ccc(OC)cc2)c1C(O)=O
InChI:   InChI=1/C19H14ClNO4S/c1-25-14-7-5-11(6-8-14)15-10-26-18(16(15)19(23)24)21-17(22)12-3-2-4-13(20)9-12/h2-10H,1H3,(H,21,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=92.0898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.843 g/mol  logS: -6.50033  SlogP: 5.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022793  Sterimol/B1: 2.5416  Sterimol/B2: 3.77694  Sterimol/B3: 4.13166
  Sterimol/B4: 6.2148  Sterimol/L: 19.2201 
 
 Surface and Volume Properties
  Accessible surface: 628.751  Positive charged surface: 303.577  Negative charged surface: 325.174  Volume: 335.75
  Hydrophobic surface: 506.755  Hydrophilic surface: 121.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01823012
IBS-ZINC02281631