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CHEMBLOCK-ZINC02504008

MMsINC code: MMs00532603

Type: Neutral
Formula: C13H16N2O4S3
SMILES:   s1c(C)c(S(=O)(=O)NCc2ccc(S(=O)(=O)N)cc2)cc1C
InChI:   InChI=1/C13H16N2O4S3/c1-9-7-13(10(2)20-9)22(18,19)15-8-11-3-5-12(6-4-11)21(14,16)17/h3-7,15H,8H2,1-2H3,(H2,14,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=3.86221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.479 g/mol  logS: -3.4979  SlogP: 1.75724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966138  Sterimol/B1: 2.15981  Sterimol/B2: 2.60171  Sterimol/B3: 5.50821
  Sterimol/B4: 6.71649  Sterimol/L: 16.8068 
 
 Surface and Volume Properties
  Accessible surface: 561.622  Positive charged surface: 269.23  Negative charged surface: 292.393  Volume: 294.25
  Hydrophobic surface: 354.001  Hydrophilic surface: 207.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00532604
CHEMBLOCK-ZINC02504008