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PUBCHEM-ZINC01147504

 MMsINC code: MMs02779205
Type: Neutral
Formula: C19H21NO3S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CCC2CCCCC2)C1=S
InChI:   InChI=1/C19H21NO3S2/c21-18-17(11-14-6-7-15-16(10-14)23-12-22-15)25-19(24)20(18)9-8-13-4-2-1-3-5-13/h6-7,10-11,13H,1-5,8-9,12H2/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -7.19609  SlogP: 4.5869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692844  Sterimol/B1: 2.62965  Sterimol/B2: 4.52806  Sterimol/B3: 5.47114
  Sterimol/B4: 6.60165  Sterimol/L: 16.316 
 
 Surface and Volume Properties
  Accessible surface: 616.502  Positive charged surface: 380.616  Negative charged surface: 235.886  Volume: 343.625
  Hydrophobic surface: 434.839  Hydrophilic surface: 181.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.