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CHEMDIV-ZINC02332221

 MMsINC code: MMs00873967
Type: Neutral
Formula: C13H17N3OS
SMILES:   S(Cc1ccc(OCCC)cc1)c1[nH]nc(n1)C
InChI:   InChI=1/C13H17N3OS/c1-3-8-17-12-6-4-11(5-7-12)9-18-13-14-10(2)15-16-13/h4-7H,3,8-9H2,1-2H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=43.4084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.365 g/mol  logS: -3.94607  SlogP: 3.46062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395507  Sterimol/B1: 2.12012  Sterimol/B2: 3.51123  Sterimol/B3: 4.25359
  Sterimol/B4: 5.41454  Sterimol/L: 18.7893 
 
 Surface and Volume Properties
  Accessible surface: 541.068  Positive charged surface: 348.103  Negative charged surface: 192.965  Volume: 257.25
  Hydrophobic surface: 383.557  Hydrophilic surface: 157.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.