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IBS-ZINC02397900

 MMsINC code: MMs01850838
Type: Neutral
Formula: C17H18N6O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nnc(n1CC)-c1ncccc1
InChI:   InChI=1/C17H18N6O3S2/c1-2-23-16(14-5-3-4-10-19-14)21-22-17(23)27-11-15(24)20-12-6-8-13(9-7-12)28(18,25)26/h3-10H,2,11H2,1H3,(H,20,24)(H2,18,25,26)

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Potential Energy
Epot(MMFF94)=51.5002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.502 g/mol  logS: -5.4471  SlogP: 2.0046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131208  Sterimol/B1: 2.39662  Sterimol/B2: 2.50798  Sterimol/B3: 3.92515
  Sterimol/B4: 6.70038  Sterimol/L: 22.6582 
 
 Surface and Volume Properties
  Accessible surface: 663.985  Positive charged surface: 386.285  Negative charged surface: 277.7  Volume: 358.25
  Hydrophobic surface: 398.488  Hydrophilic surface: 265.497
 
 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


MMs01850839
IBS-ZINC02397900