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IBS-ZINC06760370

 MMsINC code: MMs01970889
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1ccc(cc1)CN1c2sc(C(OCC)=O)c(c2C(=O)N(C)C1=O)C
InChI:   InChI=1/C18H17ClN2O4S/c1-4-25-17(23)14-10(2)13-15(22)20(3)18(24)21(16(13)26-14)9-11-5-7-12(19)8-6-11/h5-8H,4,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=46.1391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -5.21545  SlogP: 4.36522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081379  Sterimol/B1: 3.31479  Sterimol/B2: 4.9199  Sterimol/B3: 5.03152
  Sterimol/B4: 7.85971  Sterimol/L: 15.2216 
 
 Surface and Volume Properties
  Accessible surface: 610.295  Positive charged surface: 354.809  Negative charged surface: 255.487  Volume: 339.875
  Hydrophobic surface: 494.974  Hydrophilic surface: 115.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.