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ENAMINE-ZINC04918654

 MMsINC code: MMs01564074
Type: Tautomer
Formula: C17H16N6O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1[nH]nnn1
InChI:   InChI=1/C17H16N6O3S/c1-11-9-12-5-2-3-8-15(12)23(11)27(25,26)14-7-4-6-13(10-14)16(24)18-17-19-21-22-20-17/h2-8,10-11H,9H2,1H3,(H2,18,19,20,21,22,24)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.42 g/mol  logS: -4.15569  SlogP: 1.59187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825933  Sterimol/B1: 2.53693  Sterimol/B2: 3.54574  Sterimol/B3: 4.70852
  Sterimol/B4: 7.4616  Sterimol/L: 17.3505 
 
 Surface and Volume Properties
  Accessible surface: 575.508  Positive charged surface: 277.059  Negative charged surface: 265.665  Volume: 327.125
  Hydrophobic surface: 369.12  Hydrophilic surface: 206.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01564073
ENAMINE-ZINC04918654