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IFLAB-ZINC04079260

 MMsINC code: MMs02014113
Type: Neutral
Formula: C18H14ClNO3S2
SMILES:   Clc1sc(cc1)C(=O)Nc1cc(sc1C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C18H14ClNO3S2/c1-2-23-18(22)16-12(20-17(21)13-8-9-15(19)24-13)10-14(25-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=68.7486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.899 g/mol  logS: -7.11788  SlogP: 5.559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00690263  Sterimol/B1: 2.16045  Sterimol/B2: 2.39799  Sterimol/B3: 2.46408
  Sterimol/B4: 12.7631  Sterimol/L: 17.5969 
 
 Surface and Volume Properties
  Accessible surface: 641.073  Positive charged surface: 286.583  Negative charged surface: 354.49  Volume: 337
  Hydrophobic surface: 555.67  Hydrophilic surface: 85.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.