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PUBCHEM-ZINC02784916

 MMsINC code: MMs02925640
Type: Neutral
Formula: C18H19N5O5S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1
InChI:   InChI=1/C18H19N5O5S/c1-11-9-12(2)20-18(19-11)22-29(27,28)14-5-3-13(4-6-14)21-15(24)10-23-16(25)7-8-17(23)26/h3-6,9H,7-8,10H2,1-2H3,(H,21,24)(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.73556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.446 g/mol  logS: -3.74676  SlogP: 0.98174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617941  Sterimol/B1: 2.18819  Sterimol/B2: 3.54235  Sterimol/B3: 5.21548
  Sterimol/B4: 7.97935  Sterimol/L: 19.6444 
 
 Surface and Volume Properties
  Accessible surface: 651.872  Positive charged surface: 375.467  Negative charged surface: 276.405  Volume: 356.625
  Hydrophobic surface: 417.02  Hydrophilic surface: 234.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: no related molecules available.