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IBS-ZINC02388488

 MMsINC code: MMs01848736
Type: Neutral
Formula: C19H22N2OS2
SMILES:   s1c2N=C(SCc3cc(C)c(cc3)C)N(CC)C(=O)c2c(C)c1C
InChI:   InChI=1/C19H22N2OS2/c1-6-21-18(22)16-13(4)14(5)24-17(16)20-19(21)23-10-15-8-7-11(2)12(3)9-15/h7-9H,6,10H2,1-5H3

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Potential Energy
Epot(MMFF94)=49.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.53 g/mol  logS: -6.61512  SlogP: 5.64478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579498  Sterimol/B1: 2.49451  Sterimol/B2: 3.53892  Sterimol/B3: 4.7909
  Sterimol/B4: 8.73516  Sterimol/L: 17.7354 
 
 Surface and Volume Properties
  Accessible surface: 632.304  Positive charged surface: 373.772  Negative charged surface: 258.532  Volume: 345.25
  Hydrophobic surface: 557.387  Hydrophilic surface: 74.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.