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PUBCHEM-ZINC06092580

 MMsINC code: MMs03538714
Type: Neutral
Formula: C14H14N2O4S2
SMILES:   S(=O)(=O)(N1CC1)c1cc2cc(S(=O)(=O)N3CC3)ccc2cc1
InChI:   InChI=1/C14H14N2O4S2/c17-21(18,15-5-6-15)13-3-1-11-2-4-14(10-12(11)9-13)22(19,20)16-7-8-16/h1-4,9-10H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.408 g/mol  logS: -3.38756  SlogP: 0.8484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0819147  Sterimol/B1: 2.56511  Sterimol/B2: 3.6603  Sterimol/B3: 4.55854
  Sterimol/B4: 6.45242  Sterimol/L: 16.436 
 
 Surface and Volume Properties
  Accessible surface: 553.338  Positive charged surface: 339.652  Negative charged surface: 202.615  Volume: 287.625
  Hydrophobic surface: 423.902  Hydrophilic surface: 129.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.