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MDPI-ZINC03850853

 MMsINC code: MMs02182974
Type: Neutral
Formula: C9H9N3O2S
SMILES:   s1c2c(nc1NCC)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C9H9N3O2S/c1-2-10-9-11-7-5-6(12(13)14)3-4-8(7)15-9/h3-5H,2H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.256 g/mol  logS: -3.58563  SlogP: 2.6363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103567  Sterimol/B1: 2.37502  Sterimol/B2: 2.37521  Sterimol/B3: 3.71624
  Sterimol/B4: 4.59481  Sterimol/L: 14.8451 
 
 Surface and Volume Properties
  Accessible surface: 418.319  Positive charged surface: 213.399  Negative charged surface: 204.92  Volume: 190
  Hydrophobic surface: 251.624  Hydrophilic surface: 166.695
 
 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.