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PUBCHEM-ZINC05845913

 MMsINC code: MMs03413565
Type: Neutral
Formula: C14H17N3OS
SMILES:   S(c1ccccc1)c1nc(OC(CC)C)nc(N)c1
InChI:   InChI=1/C14H17N3OS/c1-3-10(2)18-14-16-12(15)9-13(17-14)19-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H2,15,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=9.76662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -4.98471  SlogP: 3.3873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173739  Sterimol/B1: 2.1394  Sterimol/B2: 2.4805  Sterimol/B3: 5.54269
  Sterimol/B4: 8.42566  Sterimol/L: 12.1652 
 
 Surface and Volume Properties
  Accessible surface: 537.384  Positive charged surface: 341.939  Negative charged surface: 195.445  Volume: 268.875
  Hydrophobic surface: 366.776  Hydrophilic surface: 170.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.