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AURORAFEINCHEMIE-ZINC06667179

 MMsINC code: MMs00479643
Type: Neutral
Formula: C16H15N3O4S
SMILES:   S(C=1C(=O)N(C=2N(C)C(=O)N(C)C(=O)C=2C=1O)C)c1ccccc1
InChI:   InChI=1/C16H15N3O4S/c1-17-13-10(14(21)19(3)16(23)18(13)2)11(20)12(15(17)22)24-9-7-5-4-6-8-9/h4-8,20H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -3.84203  SlogP: 1.7557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959982  Sterimol/B1: 2.17093  Sterimol/B2: 3.91314  Sterimol/B3: 4.25053
  Sterimol/B4: 7.45648  Sterimol/L: 15.125 
 
 Surface and Volume Properties
  Accessible surface: 533.03  Positive charged surface: 348.71  Negative charged surface: 184.32  Volume: 296
  Hydrophobic surface: 380.732  Hydrophilic surface: 152.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.