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IBS-ZINC02215199

 MMsINC code: MMs01805360
Type: Neutral
Formula: C19H22N4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2ccc(cc2C)C)n1CC
InChI:   InChI=1/C19H22N4OS2/c1-4-23-17(11-15-6-5-9-25-15)21-22-19(23)26-12-18(24)20-16-8-7-13(2)10-14(16)3/h5-10H,4,11-12H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=71.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.544 g/mol  logS: -5.89998  SlogP: 4.56431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638823  Sterimol/B1: 2.1923  Sterimol/B2: 2.51689  Sterimol/B3: 6.5895
  Sterimol/B4: 7.41276  Sterimol/L: 19.8645 
 
 Surface and Volume Properties
  Accessible surface: 672.189  Positive charged surface: 384.042  Negative charged surface: 288.148  Volume: 366.75
  Hydrophobic surface: 541.011  Hydrophilic surface: 131.178
 
 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.