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PUBCHEM-ZINC06547836

 MMsINC code: MMs03791010
Type: Neutral
Formula: C13H17N3O2S
SMILES:   S1(=O)(=O)CC(N(C)c2nc3c(n2C)cccc3)CC1
InChI:   InChI=1/C13H17N3O2S/c1-15(10-7-8-19(17,18)9-10)13-14-11-5-3-4-6-12(11)16(13)2/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=73.5954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -2.68952  SlogP: 1.5558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193043  Sterimol/B1: 2.08729  Sterimol/B2: 3.56705  Sterimol/B3: 5.31145
  Sterimol/B4: 6.84576  Sterimol/L: 13.8074 
 
 Surface and Volume Properties
  Accessible surface: 486.579  Positive charged surface: 308.391  Negative charged surface: 178.189  Volume: 254.625
  Hydrophobic surface: 396.144  Hydrophilic surface: 90.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.