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CHEMDIV-ZINC01321150

 MMsINC code: MMs00865385
Type: Neutral
Formula: C16H15N3O3S
SMILES:   s1c2N=NN(C(C(OCC)=O)C)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C16H15N3O3S/c1-3-22-16(21)10(2)19-15(20)12-9-13(23-14(12)17-18-19)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -5.1775  SlogP: 3.8212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516363  Sterimol/B1: 2.5888  Sterimol/B2: 3.02612  Sterimol/B3: 5.15561
  Sterimol/B4: 5.21602  Sterimol/L: 19.1076 
 
 Surface and Volume Properties
  Accessible surface: 568.49  Positive charged surface: 294.791  Negative charged surface: 273.7  Volume: 295.75
  Hydrophobic surface: 460.884  Hydrophilic surface: 107.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.