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IBS-ZINC04486140

 MMsINC code: MMs01886584
Type: Neutral
Formula: C19H19N3OS2
SMILES:   S1\C(=C/c2sccc2)\C(=O)N=C1N1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C19H19N3OS2/c1-14-5-2-3-7-16(14)21-8-10-22(11-9-21)19-20-18(23)17(25-19)13-15-6-4-12-24-15/h2-7,12-13H,8-11H2,1H3/b17-13+

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Potential Energy
Epot(MMFF94)=146.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.513 g/mol  logS: -4.91717  SlogP: 3.84902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537122  Sterimol/B1: 1.97301  Sterimol/B2: 3.67579  Sterimol/B3: 3.75812
  Sterimol/B4: 6.79918  Sterimol/L: 19.3852 
 
 Surface and Volume Properties
  Accessible surface: 609.658  Positive charged surface: 357.572  Negative charged surface: 252.086  Volume: 342.875
  Hydrophobic surface: 500.23  Hydrophilic surface: 109.428
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.