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PUBCHEM-ZINC04097405

 MMsINC code: MMs03090393
Type: Neutral
Formula: C12H13N5O2S
SMILES:   S(=O)(=O)(N)c1ccc(N=Nc2ccc(N)cc2N)cc1
InChI:   InChI=1/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.335 g/mol  logS: -2.94605  SlogP: 1.9138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158314  Sterimol/B1: 2.49299  Sterimol/B2: 2.58607  Sterimol/B3: 3.40399
  Sterimol/B4: 6.12256  Sterimol/L: 16.8378 
 
 Surface and Volume Properties
  Accessible surface: 507.121  Positive charged surface: 284.615  Negative charged surface: 222.505  Volume: 249
  Hydrophobic surface: 262.787  Hydrophilic surface: 244.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03090394
PUBCHEM-ZINC04097405