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PUBCHEM-ZINC05452697

 MMsINC code: MMs03273337
Type: Neutral
Formula: C12H16N4O3S
SMILES:   S\C(=N/CC(C)C)\N\N=C\C=C/c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16N4O3S/c1-9(2)8-13-12(20)15-14-7-3-4-10-5-6-11(19-10)16(17)18/h3-7,9H,8H2,1-2H3,(H2,13,15,20)/b4-3-,14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.351 g/mol  logS: -4.99907  SlogP: 2.7182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311687  Sterimol/B1: 3.17811  Sterimol/B2: 3.9469  Sterimol/B3: 4.31894
  Sterimol/B4: 5.26954  Sterimol/L: 16.8534 
 
 Surface and Volume Properties
  Accessible surface: 551.234  Positive charged surface: 297.012  Negative charged surface: 254.222  Volume: 270
  Hydrophobic surface: 322.349  Hydrophilic surface: 228.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.