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CHEMBRIDGE-ZINC02878518

 MMsINC code: MMs00732711
Type: Neutral
Formula: C21H21NO3S2
SMILES:   S1\C(=C\c2cc(OCCCOc3c(cccc3C)C)ccc2)\C(=O)NC1=S
InChI:   InChI=1/C21H21NO3S2/c1-14-6-3-7-15(2)19(14)25-11-5-10-24-17-9-4-8-16(12-17)13-18-20(23)22-21(26)27-18/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,23,26)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -6.76175  SlogP: 4.64014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608246  Sterimol/B1: 2.31091  Sterimol/B2: 3.99747  Sterimol/B3: 6.12124
  Sterimol/B4: 7.1491  Sterimol/L: 20.746 
 
 Surface and Volume Properties
  Accessible surface: 692.241  Positive charged surface: 363.476  Negative charged surface: 328.765  Volume: 376.375
  Hydrophobic surface: 498.419  Hydrophilic surface: 193.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.