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NCID-ZINC01568060

 MMsINC code: MMs02229009
Type: Tautomer
Formula: C19H24N4S2
SMILES:   S(CCCCCSc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C19H24N4S2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)

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Potential Energy
Epot(MMFF94)=59.6876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.561 g/mol  logS: -6.73309  SlogP: 4.30944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00428046  Sterimol/B1: 2.37378  Sterimol/B2: 2.3769  Sterimol/B3: 3.47697
  Sterimol/B4: 6.14123  Sterimol/L: 23.3369 
 
 Surface and Volume Properties
  Accessible surface: 677.959  Positive charged surface: 405.408  Negative charged surface: 272.55  Volume: 365.5
  Hydrophobic surface: 383.762  Hydrophilic surface: 294.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02229008
NCID-ZINC01568060