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PUBCHEM-ZINC05116242

 MMsINC code: MMs03204001
Type: Ionized
Formula: C16H19N4O5S-
SMILES:   S(=O)(=O)([O-])CCCN1C(=O)C=2Nc3cc(C)c(cc3N(C=2NC1=O)C)C
InChI:   InChI=1/C16H20N4O5S/c1-9-7-11-12(8-10(9)2)19(3)14-13(17-11)15(21)20(16(22)18-14)5-4-6-26(23,24)25/h7-8,17H,4-6H2,1-3H3,(H,18,22)(H,23,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.417 g/mol  logS: -3.6361  SlogP: 0.82134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393547  Sterimol/B1: 2.46414  Sterimol/B2: 3.30786  Sterimol/B3: 4.17441
  Sterimol/B4: 7.63849  Sterimol/L: 18.4713 
 
 Surface and Volume Properties
  Accessible surface: 603.159  Positive charged surface: 351.04  Negative charged surface: 252.119  Volume: 327
  Hydrophobic surface: 372.159  Hydrophilic surface: 231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs03204000
PUBCHEM-ZINC05116242