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NCID-ZINC01608931

 MMsINC code: MMs02260272
Type: Neutral
Formula: C9H13N5O2S
SMILES:   S(=O)(=O)(\N=C(/NC(N)=N)\N)c1ccc(cc1)C
InChI:   InChI=1/C9H13N5O2S/c1-6-2-4-7(5-3-6)17(15,16)14-9(12)13-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.9057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.302 g/mol  logS: -2.86124  SlogP: -0.51851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747885  Sterimol/B1: 3.51438  Sterimol/B2: 3.60755  Sterimol/B3: 3.74162
  Sterimol/B4: 3.82071  Sterimol/L: 15.0118 
 
 Surface and Volume Properties
  Accessible surface: 459.375  Positive charged surface: 264.391  Negative charged surface: 194.984  Volume: 218
  Hydrophobic surface: 215.565  Hydrophilic surface: 243.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02260273
NCID-ZINC01608931