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PUBCHEM-ZINC02820884

 MMsINC code: MMs02932484
Type: Neutral
Formula: C19H19N5O5S2
SMILES:   S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H19N5O5S2/c1-13-11-12-20-19(21-13)24-31(28,29)18-9-5-16(6-10-18)23-30(26,27)17-7-3-15(4-8-17)22-14(2)25/h3-12,23H,1-2H3,(H,22,25)(H,20,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.523 g/mol  logS: -4.736  SlogP: 2.34502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785715  Sterimol/B1: 4.38383  Sterimol/B2: 4.44751  Sterimol/B3: 5.34738
  Sterimol/B4: 5.94232  Sterimol/L: 19.973 
 
 Surface and Volume Properties
  Accessible surface: 694.554  Positive charged surface: 388.396  Negative charged surface: 306.157  Volume: 387.125
  Hydrophobic surface: 452.075  Hydrophilic surface: 242.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.