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IBS-ZINC02378137

 MMsINC code: MMs01847631
Type: Neutral
Formula: C19H18N2OS2
SMILES:   s1c2cc(NC(=O)CCc3ccccc3)ccc2nc1SCC=C
InChI:   InChI=1/C19H18N2OS2/c1-2-12-23-19-21-16-10-9-15(13-17(16)24-19)20-18(22)11-8-14-6-4-3-5-7-14/h2-7,9-10,13H,1,8,11-12H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=58.7141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -6.10274  SlogP: 5.14567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272533  Sterimol/B1: 2.38392  Sterimol/B2: 4.12462  Sterimol/B3: 4.21331
  Sterimol/B4: 4.41466  Sterimol/L: 22.7806 
 
 Surface and Volume Properties
  Accessible surface: 642.608  Positive charged surface: 352.087  Negative charged surface: 290.522  Volume: 337.375
  Hydrophobic surface: 485.57  Hydrophilic surface: 157.038
 
 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.