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ENAMINE-ZINC04918654

 MMsINC code: MMs01564073
Type: Neutral
Formula: C17H15N6O3S-
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1nnn[n-]1
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)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.412 g/mol  logS: -4.18008  SlogP: 1.22097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155999  Sterimol/B1: 2.30604  Sterimol/B2: 4.65129  Sterimol/B3: 4.96972
  Sterimol/B4: 8.25535  Sterimol/L: 16.0857 
 
 Surface and Volume Properties
  Accessible surface: 577.611  Positive charged surface: 256.397  Negative charged surface: 321.214  Volume: 327.875
  Hydrophobic surface: 326.45  Hydrophilic surface: 251.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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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Ions/Tautomers related molecules


MMs01564074
ENAMINE-ZINC04918654