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CHEMDIV-ZINC05025933

 MMsINC code: MMs00979712
Type: Neutral
Formula: C18H14ClN3OS2
SMILES:   Clc1ccc(cc1)-c1nn(c2sc(cc12)C(=O)NCc1sccc1)C
InChI:   InChI=1/C18H14ClN3OS2/c1-22-18-14(16(21-22)11-4-6-12(19)7-5-11)9-15(25-18)17(23)20-10-13-3-2-8-24-13/h2-9H,10H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=70.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.915 g/mol  logS: -6.98295  SlogP: 5.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268247  Sterimol/B1: 2.01828  Sterimol/B2: 3.49354  Sterimol/B3: 3.72203
  Sterimol/B4: 9.41412  Sterimol/L: 19.409 
 
 Surface and Volume Properties
  Accessible surface: 635.569  Positive charged surface: 292.357  Negative charged surface: 338.184  Volume: 339.75
  Hydrophobic surface: 565.395  Hydrophilic surface: 70.174
 
 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.