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NCID-ZINC01654741

 MMsINC code: MMs02293418
Type: Neutral
Formula: C12H15N3O5S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(=O)NN)c1ccc(OC)cc1
InChI:   InChI=1/C12H15N3O5S/c1-20-8-2-4-9(5-3-8)21(18,19)15-10(12(17)14-13)6-7-11(15)16/h2-5,10H,6-7,13H2,1H3,(H,14,17)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.334 g/mol  logS: -2.24547  SlogP: -0.6352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111642  Sterimol/B1: 2.83546  Sterimol/B2: 3.17479  Sterimol/B3: 4.93532
  Sterimol/B4: 6.23162  Sterimol/L: 15.1071 
 
 Surface and Volume Properties
  Accessible surface: 508.045  Positive charged surface: 309.218  Negative charged surface: 198.827  Volume: 261.875
  Hydrophobic surface: 301.936  Hydrophilic surface: 206.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.