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IFLAB-ZINC04271829

 MMsINC code: MMs02032928
Type: Neutral
Formula: C16H15N5O2S2
SMILES:   s1ccnc1NC(=O)CSC1=NC(=O)C=C(N)N1c1ccc(cc1)C
InChI:   InChI=1/C16H15N5O2S2/c1-10-2-4-11(5-3-10)21-12(17)8-13(22)20-16(21)25-9-14(23)19-15-18-6-7-24-15/h2-8H,9,17H2,1H3,(H,18,19,23)

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Potential Energy
Epot(MMFF94)=65.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.461 g/mol  logS: -5.42015  SlogP: 2.32612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408476  Sterimol/B1: 1.99276  Sterimol/B2: 3.62258  Sterimol/B3: 3.62325
  Sterimol/B4: 10.838  Sterimol/L: 16.5822 
 
 Surface and Volume Properties
  Accessible surface: 612.916  Positive charged surface: 364.253  Negative charged surface: 248.664  Volume: 327.5
  Hydrophobic surface: 400.23  Hydrophilic surface: 212.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.