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PUBCHEM-ZINC05116242

 MMsINC code: MMs03204000
Type: Neutral
Formula: C16H20N4O5S
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)

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Potential Energy
Epot(MMFF94)=52.9535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.425 g/mol  logS: -3.56458  SlogP: 0.59824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032486  Sterimol/B1: 2.41534  Sterimol/B2: 3.37786  Sterimol/B3: 3.69442
  Sterimol/B4: 7.31378  Sterimol/L: 18.7073 
 
 Surface and Volume Properties
  Accessible surface: 604.172  Positive charged surface: 373.347  Negative charged surface: 230.825  Volume: 324.5
  Hydrophobic surface: 369.974  Hydrophilic surface: 234.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03204001
PUBCHEM-ZINC05116242