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PUBCHEM-ZINC06425488

 MMsINC code: MMs03724996
Type: Neutral
Formula: C10H14N2O3S2
SMILES:   S(S(O)(=O)=O)C(/C(=N\Cc1ccccc1)/N)C
InChI:   InChI=1/C10H14N2O3S2/c1-8(16-17(13,14)15)10(11)12-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,11,12)(H,13,14,15)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.365 g/mol  logS: -3.18333  SlogP: 1.169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132713  Sterimol/B1: 2.53463  Sterimol/B2: 2.62762  Sterimol/B3: 4.52717
  Sterimol/B4: 6.00201  Sterimol/L: 13.9212 
 
 Surface and Volume Properties
  Accessible surface: 479.169  Positive charged surface: 249.544  Negative charged surface: 229.625  Volume: 232.625
  Hydrophobic surface: 260.489  Hydrophilic surface: 218.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03724997
PUBCHEM-ZINC06425488