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IFLAB-ZINC04517621

 MMsINC code: MMs02057172
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1ccc(SC)cc1)C
InChI:   InChI=1/C18H18N2OS2/c1-11-3-8-14-15(10-19)18(23-16(14)9-11)20-17(21)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-9H2,1-2H3,(H,20,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=76.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -6.29624  SlogP: 4.71872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109758  Sterimol/B1: 2.79759  Sterimol/B2: 3.10398  Sterimol/B3: 3.69907
  Sterimol/B4: 6.3227  Sterimol/L: 19.4569 
 
 Surface and Volume Properties
  Accessible surface: 592.82  Positive charged surface: 335.079  Negative charged surface: 257.742  Volume: 322.5
  Hydrophobic surface: 431.056  Hydrophilic surface: 161.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.