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ENAMINE-ZINC04586017

 MMsINC code: MMs01549712
Type: Neutral
Formula: C15H15N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccccc2C)n1N
InChI:   InChI=1/C15H15N5OS2/c1-10-5-2-3-6-11(10)17-13(21)9-23-15-19-18-14(20(15)16)12-7-4-8-22-12/h2-8H,9,16H2,1H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=84.0352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.451 g/mol  logS: -6.05156  SlogP: 2.75962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011168  Sterimol/B1: 2.08778  Sterimol/B2: 2.37436  Sterimol/B3: 3.0907
  Sterimol/B4: 6.63201  Sterimol/L: 20.0265 
 
 Surface and Volume Properties
  Accessible surface: 583.97  Positive charged surface: 306.934  Negative charged surface: 277.036  Volume: 306.125
  Hydrophobic surface: 425.508  Hydrophilic surface: 158.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.