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PUBCHEM-ZINC01325759

MMsINC code: MMs02796993

Type: Neutral
Formula: C15H17N3O4S2
SMILES:   S(=O)(=O)(NC1CC1)c1ccc(S(=O)(=O)NCc2cccnc2)cc1
InChI:   InChI=1/C15H17N3O4S2/c19-23(20,17-11-12-2-1-9-16-10-12)14-5-7-15(8-6-14)24(21,22)18-13-3-4-13/h1-2,5-10,13,17-18H,3-4,11H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.45 g/mol  logS: -2.12298  SlogP: 1.2672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670477  Sterimol/B1: 3.08597  Sterimol/B2: 3.31223  Sterimol/B3: 4.81817
  Sterimol/B4: 6.2025  Sterimol/L: 18.5606 
 
 Surface and Volume Properties
  Accessible surface: 596.816  Positive charged surface: 333.472  Negative charged surface: 263.344  Volume: 313.875
  Hydrophobic surface: 374.366  Hydrophilic surface: 222.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.