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PUBCHEM-ZINC05838301

 MMsINC code: MMs03409295
Type: Neutral
Formula: C18H19N3S2
SMILES:   S(c1cc2c(cc1)cccc2)c1nc(SCCCC)nc(N)c1
InChI:   InChI=1/C18H19N3S2/c1-2-3-10-22-18-20-16(19)12-17(21-18)23-15-9-8-13-6-4-5-7-14(13)11-15/h4-9,11-12H,2-3,10H2,1H3,(H2,19,20,21)

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Potential Energy
Epot(MMFF94)=17.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.503 g/mol  logS: -8.02162  SlogP: 5.2554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796206  Sterimol/B1: 2.34  Sterimol/B2: 4.24475  Sterimol/B3: 4.26457
  Sterimol/B4: 9.52055  Sterimol/L: 16.1088 
 
 Surface and Volume Properties
  Accessible surface: 625.095  Positive charged surface: 376.934  Negative charged surface: 239.577  Volume: 330.125
  Hydrophobic surface: 437.347  Hydrophilic surface: 187.748
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.