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MAYBRIDGE-ZINC01042748

 MMsINC code: MMs02154783
Type: Neutral
Formula: C5H4N2O2S2
SMILES:   s1c(ccc1[N+](=O)[O-])C(=S)N
InChI:   InChI=1/C5H4N2O2S2/c6-5(10)3-1-2-4(11-3)7(8)9/h1-2H,(H2,6,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: -3.59855  SlogP: 1.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192962  Sterimol/B1: 2.11961  Sterimol/B2: 2.53933  Sterimol/B3: 3.32585
  Sterimol/B4: 5.03767  Sterimol/L: 11.2138 
 
 Surface and Volume Properties
  Accessible surface: 335.541  Positive charged surface: 102.871  Negative charged surface: 232.67  Volume: 144.25
  Hydrophobic surface: 118.002  Hydrophilic surface: 217.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.