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PUBCHEM-ZINC02749965

 MMsINC code: MMs02916436
Type: Neutral
Formula: C17H22N2O4S2
SMILES:   S(=O)(=O)(NCC(CNS(=O)(=O)c1ccccc1)(C)C)c1ccccc1
InChI:   InChI=1/C17H22N2O4S2/c1-17(2,13-18-24(20,21)15-9-5-3-6-10-15)14-19-25(22,23)16-11-7-4-8-12-16/h3-12,18-19H,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.505 g/mol  logS: -3.46049  SlogP: 1.9696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999801  Sterimol/B1: 2.11486  Sterimol/B2: 3.41928  Sterimol/B3: 5.75968
  Sterimol/B4: 7.48791  Sterimol/L: 16.6518 
 
 Surface and Volume Properties
  Accessible surface: 621.997  Positive charged surface: 308.442  Negative charged surface: 313.555  Volume: 340.375
  Hydrophobic surface: 449.802  Hydrophilic surface: 172.195
 
 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: no related molecules available.