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FDA-ZINC03830427

 MMsINC code: MMs01726263
Type: Neutral
Formula: C18H18N6O8S3
SMILES:   S1C2N(C(=O)C2NC(=O)C(O)c2ccccc2)C(C(O)=O)=C(C1)CSc1nnnn1CS(O
)(=O)=O
InChI:   InChI=1/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.574 g/mol  logS: -4.13026  SlogP: -1.1211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671872  Sterimol/B1: 2.5524  Sterimol/B2: 3.92897  Sterimol/B3: 4.80509
  Sterimol/B4: 7.71238  Sterimol/L: 19.2699 
 
 Surface and Volume Properties
  Accessible surface: 741.391  Positive charged surface: 331.723  Negative charged surface: 341.724  Volume: 417.875
  Hydrophobic surface: 336.729  Hydrophilic surface: 404.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01726264
FDA-ZINC03830427