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PUBCHEM-ZINC01631340

 MMsINC code: MMs02816934
Type: Neutral
Formula: C10H11N7O2S2
SMILES:   S(=O)(=O)(N)c1ccc(N=NSc2nc(N)cc(n2)N)cc1
InChI:   InChI=1/C10H11N7O2S2/c11-8-5-9(12)15-10(14-8)20-17-16-6-1-3-7(4-2-6)21(13,18)19/h1-5H,(H2,13,18,19)(H4,11,12,14,15)/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.98858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.377 g/mol  logS: -4.17697  SlogP: 1.0794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887081  Sterimol/B1: 2.4201  Sterimol/B2: 2.70852  Sterimol/B3: 5.20129
  Sterimol/B4: 5.79042  Sterimol/L: 15.5742 
 
 Surface and Volume Properties
  Accessible surface: 548.884  Positive charged surface: 284.126  Negative charged surface: 264.758  Volume: 259.125
  Hydrophobic surface: 232.831  Hydrophilic surface: 316.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02816935
PUBCHEM-ZINC01631340