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CHEMDIV-ZINC00074116

 MMsINC code: MMs00830796
Type: Neutral
Formula: C10H16N2OS2
SMILES:   S(CCS(=O)CC)c1nc(cc(n1)C)C
InChI:   InChI=1/C10H16N2OS2/c1-4-15(13)6-5-14-10-11-8(2)7-9(3)12-10/h7H,4-6H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=13.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.383 g/mol  logS: -3.12552  SlogP: 1.95414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203317  Sterimol/B1: 2.49716  Sterimol/B2: 2.95518  Sterimol/B3: 4.16517
  Sterimol/B4: 4.50497  Sterimol/L: 16.3463 
 
 Surface and Volume Properties
  Accessible surface: 499.442  Positive charged surface: 330.455  Negative charged surface: 168.986  Volume: 232.875
  Hydrophobic surface: 383.176  Hydrophilic surface: 116.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.