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OTAVA-ZINC05453816

 MMsINC code: MMs02597195
Type: Neutral
Formula: C9H9N3O2S
SMILES:   S\C(=N/N=C\c1ccccc1C(O)=O)\N
InChI:   InChI=1/C9H9N3O2S/c10-9(15)12-11-5-6-3-1-2-4-7(6)8(13)14/h1-5H,(H,13,14)(H3,10,12,15)/b11-5-

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Potential Energy
Epot(MMFF94)=63.2282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.256 g/mol  logS: -2.98483  SlogP: 0.9632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224828  Sterimol/B1: 2.25585  Sterimol/B2: 2.43638  Sterimol/B3: 2.87924
  Sterimol/B4: 6.50737  Sterimol/L: 12.6766 
 
 Surface and Volume Properties
  Accessible surface: 415.548  Positive charged surface: 241.145  Negative charged surface: 174.403  Volume: 193.375
  Hydrophobic surface: 171.331  Hydrophilic surface: 244.217
 
 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


MMs02597196
OTAVA-ZINC05453816