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CHEMBRIDGE-ZINC01147506

 MMsINC code: MMs00671653
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)=77.706 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: 0.034282  Sterimol/B1: 2.4883  Sterimol/B2: 3.11392  Sterimol/B3: 3.81382
  Sterimol/B4: 7.73019  Sterimol/L: 19.3757 
 
 Surface and Volume Properties
  Accessible surface: 618.347  Positive charged surface: 374.399  Negative charged surface: 243.948  Volume: 343.25
  Hydrophobic surface: 434.771  Hydrophilic surface: 183.576
 
 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.