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PUBCHEM-ZINC05764987

 MMsINC code: MMs03378512
Type: Neutral
Formula: C17H17N3O5S2
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1c(noc1C)-c1sccc1
InChI:   InChI=1/C17H17N3O5S2/c1-7-9(10(19-25-7)8-5-4-6-26-8)13(21)18-11-14(22)20-12(16(23)24)17(2,3)27-15(11)20/h4-6,11-12,15H,1-3H3,(H,18,21)(H,23,24)/t11-,12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.471 g/mol  logS: -4.39561  SlogP: 1.95682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153075  Sterimol/B1: 2.5434  Sterimol/B2: 4.07578  Sterimol/B3: 4.98652
  Sterimol/B4: 8.44846  Sterimol/L: 15.2364 
 
 Surface and Volume Properties
  Accessible surface: 569.157  Positive charged surface: 250.399  Negative charged surface: 282.59  Volume: 339
  Hydrophobic surface: 353.123  Hydrophilic surface: 216.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03378513
PUBCHEM-ZINC05764987