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ENAMINE-ZINC05579376

 MMsINC code: MMs01625816
Type: Neutral
Formula: C19H20N4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2cc3CCCc3cc2)n1C
InChI:   InChI=1/C19H20N4OS2/c1-23-17(11-16-6-3-9-25-16)21-22-19(23)26-12-18(24)20-15-8-7-13-4-2-5-14(13)10-15/h3,6-10H,2,4-5,11-12H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=75.5904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -6.2994  SlogP: 4.04601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346852  Sterimol/B1: 2.45006  Sterimol/B2: 3.74438  Sterimol/B3: 4.25275
  Sterimol/B4: 7.00288  Sterimol/L: 20.4796 
 
 Surface and Volume Properties
  Accessible surface: 661.608  Positive charged surface: 405.188  Negative charged surface: 256.42  Volume: 357.25
  Hydrophobic surface: 538.635  Hydrophilic surface: 122.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.