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CHEMBLOCK-ZINC00111313

 MMsINC code: MMs00499452
Type: Neutral
Formula: C13H11N5O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)-c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C13H11N5O2S/c14-21(19,20)13-7-3-11(4-8-13)10-1-5-12(6-2-10)18-9-15-16-17-18/h1-9H,(H2,14,19,20)

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Potential Energy
Epot(MMFF94)=53.9586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.33 g/mol  logS: -3.70632  SlogP: 0.9767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179907  Sterimol/B1: 2.45969  Sterimol/B2: 2.7342  Sterimol/B3: 3.25244
  Sterimol/B4: 4.93319  Sterimol/L: 16.8727 
 
 Surface and Volume Properties
  Accessible surface: 493.787  Positive charged surface: 195.726  Negative charged surface: 253.659  Volume: 256.125
  Hydrophobic surface: 312.085  Hydrophilic surface: 181.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00499453
CHEMBLOCK-ZINC00111313