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ENAMINE-ZINC02619701

 MMsINC code: MMs01254527
Type: Neutral
Formula: C18H15N3OS2
SMILES:   s1c2ncnc(SCC(=O)c3c4c([nH]c3)cccc4)c2cc1CC
InChI:   InChI=1/C18H15N3OS2/c1-2-11-7-13-17(20-10-21-18(13)24-11)23-9-16(22)14-8-19-15-6-4-3-5-12(14)15/h3-8,10,19H,2,9H2,1H3

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Potential Energy
Epot(MMFF94)=59.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.47 g/mol  logS: -6.78964  SlogP: 4.70997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110547  Sterimol/B1: 2.0524  Sterimol/B2: 2.91234  Sterimol/B3: 3.44028
  Sterimol/B4: 7.81309  Sterimol/L: 18.507 
 
 Surface and Volume Properties
  Accessible surface: 600.974  Positive charged surface: 336.911  Negative charged surface: 253.144  Volume: 318.75
  Hydrophobic surface: 401.957  Hydrophilic surface: 199.017
 
 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.