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IBS-ZINC02397900

 MMsINC code: MMs01850839
Type: Ionized
Formula: C17H17N6O3S2-
SMILES:   S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])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,(H3,18,20,24,25,26)/p-1

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Potential Energy
Epot(MMFF94)=50.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.494 g/mol  logS: -5.47149  SlogP: 2.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432421  Sterimol/B1: 2.4698  Sterimol/B2: 3.84362  Sterimol/B3: 4.54708
  Sterimol/B4: 6.80099  Sterimol/L: 22.0641 
 
 Surface and Volume Properties
  Accessible surface: 671.571  Positive charged surface: 352.559  Negative charged surface: 319.012  Volume: 360.375
  Hydrophobic surface: 431.158  Hydrophilic surface: 240.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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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MMs01850838
IBS-ZINC02397900