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CHEMSTAR-ZINC04543280

 MMsINC code: MMs01115625
Type: Neutral
Formula: C15H16N2OS2
SMILES:   s1cccc1C1NC(=O)c2c3CCC(Cc3sc2N1)C
InChI:   InChI=1/C15H16N2OS2/c1-8-4-5-9-11(7-8)20-15-12(9)14(18)16-13(17-15)10-3-2-6-19-10/h2-3,6,8,13,17H,4-5,7H2,1H3,(H,16,18)/t8-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=15.2848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.438 g/mol  logS: -4.50065  SlogP: 3.88394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149608  Sterimol/B1: 3.6855  Sterimol/B2: 4.24024  Sterimol/B3: 4.68087
  Sterimol/B4: 4.93364  Sterimol/L: 13.7535 
 
 Surface and Volume Properties
  Accessible surface: 499.68  Positive charged surface: 299.677  Negative charged surface: 200.004  Volume: 276
  Hydrophobic surface: 399.176  Hydrophilic surface: 100.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.