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ENAMINE-ZINC03370669

 MMsINC code: MMs01401580
Type: Neutral
Formula: C15H16N6O2S2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CSC1=NN=C(C)C(=O)N1N
InChI:   InChI=1/C15H16N6O2S2/c1-7-14(23)21(16)15(20-19-7)24-6-10-17-12(22)11-8-4-2-3-5-9(8)25-13(11)18-10/h2-6,16H2,1H3,(H,17,18,22)

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Potential Energy
Epot(MMFF94)=95.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.465 g/mol  logS: -5.62193  SlogP: 1.58124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103225  Sterimol/B1: 2.93361  Sterimol/B2: 2.95304  Sterimol/B3: 3.63149
  Sterimol/B4: 5.53827  Sterimol/L: 19.292 
 
 Surface and Volume Properties
  Accessible surface: 592.026  Positive charged surface: 368.595  Negative charged surface: 223.431  Volume: 317.25
  Hydrophobic surface: 348.605  Hydrophilic surface: 243.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.