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CHEMDIV-ZINC06725151

 MMsINC code: MMs01002247
Type: Neutral
Formula: C15H18N2O5S2
SMILES:   s1cccc1S(=O)(=O)NCC(=O)N(C)c1ccc(OC)cc1OC
InChI:   InChI=1/C15H18N2O5S2/c1-17(12-7-6-11(21-2)9-13(12)22-3)14(18)10-16-24(19,20)15-5-4-8-23-15/h4-9,16H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.45 g/mol  logS: -3.17907  SlogP: 1.7066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762245  Sterimol/B1: 2.16802  Sterimol/B2: 4.4869  Sterimol/B3: 5.83155
  Sterimol/B4: 6.25929  Sterimol/L: 17.8288 
 
 Surface and Volume Properties
  Accessible surface: 609.221  Positive charged surface: 382.745  Negative charged surface: 226.476  Volume: 320.625
  Hydrophobic surface: 487.417  Hydrophilic surface: 121.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.