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IBS-ZINC00531026

 MMsINC code: MMs01747765
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2cc(NC(=O)c3cc(ccc3)C)ccc2nc1SCC
InChI:   InChI=1/C17H16N2OS2/c1-3-21-17-19-14-8-7-13(10-15(14)22-17)18-16(20)12-6-4-5-11(2)9-12/h4-10H,3H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=64.0261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -6.46425  SlogP: 4.96902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107082  Sterimol/B1: 2.7544  Sterimol/B2: 3.35129  Sterimol/B3: 3.75295
  Sterimol/B4: 4.77722  Sterimol/L: 19.725 
 
 Surface and Volume Properties
  Accessible surface: 591.453  Positive charged surface: 323.523  Negative charged surface: 267.929  Volume: 307.375
  Hydrophobic surface: 469.092  Hydrophilic surface: 122.361
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.