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PUBCHEM-ZINC02582113

 MMsINC code: MMs02904158
Type: Neutral
Formula: C14H15N3O4S2
SMILES:   s1c(C(=O)C)c(nc1NS(=O)(=O)c1ccc(NC(=O)C)cc1)C
InChI:   InChI=1/C14H15N3O4S2/c1-8-13(9(2)18)22-14(15-8)17-23(20,21)12-6-4-11(5-7-12)16-10(3)19/h4-7H,1-3H3,(H,15,17)(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.423 g/mol  logS: -3.50612  SlogP: 2.41332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100583  Sterimol/B1: 2.42287  Sterimol/B2: 2.61554  Sterimol/B3: 5.78002
  Sterimol/B4: 7.56877  Sterimol/L: 16.7219 
 
 Surface and Volume Properties
  Accessible surface: 548.078  Positive charged surface: 286.068  Negative charged surface: 262.01  Volume: 297.125
  Hydrophobic surface: 371.81  Hydrophilic surface: 176.268
 
 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.