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CHEMBRIDGE-ZINC02874177

 MMsINC code: MMs00731191
Type: Neutral
Formula: C21H21NO3S2
SMILES:   S1\C(=C\c2cc(OCCCOc3ccc(cc3C)C)ccc2)\C(=O)NC1=S
InChI:   InChI=1/C21H21NO3S2/c1-14-7-8-18(15(2)11-14)25-10-4-9-24-17-6-3-5-16(12-17)13-19-20(23)22-21(26)27-19/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,22,23,26)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -7.0752  SlogP: 4.64014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159179  Sterimol/B1: 2.57428  Sterimol/B2: 3.68337  Sterimol/B3: 4.89313
  Sterimol/B4: 7.20754  Sterimol/L: 21.7018 
 
 Surface and Volume Properties
  Accessible surface: 704.628  Positive charged surface: 385.027  Negative charged surface: 319.601  Volume: 373.75
  Hydrophobic surface: 511.196  Hydrophilic surface: 193.432
 
 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.