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PUBCHEM-ZINC05724213

 MMsINC code: MMs03359851
Type: Neutral
Formula: C17H19N5O6S
SMILES:   S=C(Nc1n(cnc1C(=O)N)C1OC(CO)C(O)C1O)NC(=O)c1ccccc1
InChI:   InChI=1/C17H19N5O6S/c18-13(26)10-14(20-17(29)21-15(27)8-4-2-1-3-5-8)22(7-19-10)16-12(25)11(24)9(6-23)28-16/h1-5,7,9,11-12,16,23-25H,6H2,(H2,18,26)(H2,20,21,27,29)/t9-,11+,12+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.434 g/mol  logS: -3.59748  SlogP: -1.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151659  Sterimol/B1: 4.1306  Sterimol/B2: 4.35596  Sterimol/B3: 4.74101
  Sterimol/B4: 8.04221  Sterimol/L: 15.4238 
 
 Surface and Volume Properties
  Accessible surface: 641.371  Positive charged surface: 404.398  Negative charged surface: 236.973  Volume: 355
  Hydrophobic surface: 304.068  Hydrophilic surface: 337.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03359852
PUBCHEM-ZINC05724213