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CHEMBRIDGE-ZINC04755130

 MMsINC code: MMs00784663
Type: Neutral
Formula: C21H21NO4S2
SMILES:   S1\C(=C\c2cc(OC)c(OCCCOc3ccccc3C)cc2)\C(=O)NC1=S
InChI:   InChI=1/C21H21NO4S2/c1-14-6-3-4-7-16(14)25-10-5-11-26-17-9-8-15(12-18(17)24-2)13-19-20(23)22-21(27)28-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,23,27)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -6.65166  SlogP: 4.34032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169336  Sterimol/B1: 2.59707  Sterimol/B2: 3.40203  Sterimol/B3: 5.25352
  Sterimol/B4: 8.49424  Sterimol/L: 21.0546 
 
 Surface and Volume Properties
  Accessible surface: 720.127  Positive charged surface: 421.757  Negative charged surface: 298.369  Volume: 380.25
  Hydrophobic surface: 518.849  Hydrophilic surface: 201.278
 
 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.