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ASINEX-ZINC00306205

 MMsINC code: MMs00115074
Type: Neutral
Formula: C14H13NO4S2
SMILES:   S1CCN(S(=O)(=O)c2cc3c(cc2)cccc3)C1C(O)=O
InChI:   InChI=1/C14H13NO4S2/c16-14(17)13-15(7-8-20-13)21(18,19)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H,16,17)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.393 g/mol  logS: -4.19361  SlogP: 1.988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108006  Sterimol/B1: 3.5619  Sterimol/B2: 4.134  Sterimol/B3: 4.77892
  Sterimol/B4: 4.80114  Sterimol/L: 14.6471 
 
 Surface and Volume Properties
  Accessible surface: 503.135  Positive charged surface: 258.655  Negative charged surface: 232.846  Volume: 269
  Hydrophobic surface: 333.302  Hydrophilic surface: 169.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00115075
ASINEX-ZINC00306205