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IBS-ZINC00529813

 MMsINC code: MMs01747346
Type: Neutral
Formula: C16H22N2OS2
SMILES:   s1c2cc(NC(=O)CCC)ccc2nc1SCCC(C)C
InChI:   InChI=1/C16H22N2OS2/c1-4-5-15(19)17-12-6-7-13-14(10-12)21-16(18-13)20-9-8-11(2)3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=40.6796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.497 g/mol  logS: -6.17899  SlogP: 5.1731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188219  Sterimol/B1: 3.09056  Sterimol/B2: 3.12516  Sterimol/B3: 3.91807
  Sterimol/B4: 4.88557  Sterimol/L: 20.8115 
 
 Surface and Volume Properties
  Accessible surface: 615.663  Positive charged surface: 390.07  Negative charged surface: 225.592  Volume: 315.125
  Hydrophobic surface: 451.689  Hydrophilic surface: 163.974
 
 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.