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PUBCHEM-ZINC05838318

 MMsINC code: MMs03409305
Type: Neutral
Formula: C14H17N3S2
SMILES:   S(c1ccccc1)c1nc(SCCCC)nc(N)c1
InChI:   InChI=1/C14H17N3S2/c1-2-3-9-18-14-16-12(15)10-13(17-14)19-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H2,15,16,17)

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Potential Energy
Epot(MMFF94)=0.988775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.443 g/mol  logS: -6.14374  SlogP: 4.1022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564101  Sterimol/B1: 3.4474  Sterimol/B2: 3.68056  Sterimol/B3: 3.70079
  Sterimol/B4: 8.23129  Sterimol/L: 15.2587 
 
 Surface and Volume Properties
  Accessible surface: 556.621  Positive charged surface: 350.608  Negative charged surface: 206.013  Volume: 279.375
  Hydrophobic surface: 368.665  Hydrophilic surface: 187.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.