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CHEMDIV-ZINC02271073

 MMsINC code: MMs00872755
Type: Neutral
Formula: C15H19N3OS2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SCC=C)nc2N
InChI:   InChI=1/C15H19N3OS2/c1-4-6-20-14-17-12(16)11-9-7-15(3,5-2)19-8-10(9)21-13(11)18-14/h4H,1,5-8H2,2-3H3,(H2,16,17,18)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=53.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.469 g/mol  logS: -6.01336  SlogP: 4.05937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369562  Sterimol/B1: 2.67146  Sterimol/B2: 2.93159  Sterimol/B3: 3.52287
  Sterimol/B4: 6.47188  Sterimol/L: 17.9313 
 
 Surface and Volume Properties
  Accessible surface: 548.827  Positive charged surface: 328.884  Negative charged surface: 214.377  Volume: 298.125
  Hydrophobic surface: 303.32  Hydrophilic surface: 245.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.