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CHEMBRIDGE-ZINC02882400

 MMsINC code: MMs00734493
Type: Neutral
Formula: C21H21NO3S2
SMILES:   S1\C(=C\c2ccccc2OCCCOc2cc(cc(c2)C)C)\C(=O)NC1=S
InChI:   InChI=1/C21H21NO3S2/c1-14-10-15(2)12-17(11-14)24-8-5-9-25-18-7-4-3-6-16(18)13-19-20(23)22-21(26)27-19/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,22,23,26)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -7.38865  SlogP: 4.64014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190182  Sterimol/B1: 2.67126  Sterimol/B2: 3.37486  Sterimol/B3: 3.71934
  Sterimol/B4: 8.92236  Sterimol/L: 20.853 
 
 Surface and Volume Properties
  Accessible surface: 706.189  Positive charged surface: 389.423  Negative charged surface: 316.766  Volume: 373.5
  Hydrophobic surface: 511.368  Hydrophilic surface: 194.821
 
 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.