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IBS-ZINC02374961

 MMsINC code: MMs01846866
Type: Ionized
Formula: C16H15N6O3S2-
SMILES:   S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1nnc(n1C)-c1ncccc1
InChI:   InChI=1/C16H16N6O3S2/c1-22-15(13-4-2-3-9-18-13)20-21-16(22)26-10-14(23)19-11-5-7-12(8-6-11)27(17,24)25/h2-9H,10H2,1H3,(H3,17,19,23,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.467 g/mol  logS: -5.14428  SlogP: 1.9387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335792  Sterimol/B1: 2.35575  Sterimol/B2: 2.54142  Sterimol/B3: 4.56117
  Sterimol/B4: 5.40595  Sterimol/L: 22.0481 
 
 Surface and Volume Properties
  Accessible surface: 645.06  Positive charged surface: 342.21  Negative charged surface: 302.85  Volume: 343
  Hydrophobic surface: 416.328  Hydrophilic surface: 228.732
 
 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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Parent related molecule:


MMs01846865
IBS-ZINC02374961