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PUBCHEM-ZINC03874949

 MMsINC code: MMs03082688
Type: Neutral
Formula: C18H20N4O2S2
SMILES:   s1cc(nc1N1CCN(CC1)C1=Nc2c(SC1)cccc2)C(OCC)=O
InChI:   InChI=1/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=145.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.516 g/mol  logS: -4.94981  SlogP: 3.2777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260764  Sterimol/B1: 2.65888  Sterimol/B2: 2.94161  Sterimol/B3: 3.96856
  Sterimol/B4: 7.34362  Sterimol/L: 20.2181 
 
 Surface and Volume Properties
  Accessible surface: 649.024  Positive charged surface: 416.503  Negative charged surface: 232.52  Volume: 352.5
  Hydrophobic surface: 493.136  Hydrophilic surface: 155.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.