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IBS-ZINC01786540

 MMsINC code: MMs01774825
Type: Neutral
Formula: C21H19NO5S2
SMILES:   S1\C(=C\c2cc(OCC)c(O)cc2)\C(=O)N(C(Cc2ccccc2)C(O)=O)C1=S
InChI:   InChI=1/C21H19NO5S2/c1-2-27-17-11-14(8-9-16(17)23)12-18-19(24)22(21(28)29-18)15(20(25)26)10-13-6-4-3-5-7-13/h3-9,11-12,15,23H,2,10H2,1H3,(H,25,26)/b18-12+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.517 g/mol  logS: -6.0788  SlogP: 3.68797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112545  Sterimol/B1: 3.81174  Sterimol/B2: 4.67894  Sterimol/B3: 5.17161
  Sterimol/B4: 6.65089  Sterimol/L: 15.7201 
 
 Surface and Volume Properties
  Accessible surface: 648.75  Positive charged surface: 351.988  Negative charged surface: 296.763  Volume: 377.875
  Hydrophobic surface: 384.41  Hydrophilic surface: 264.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01774826
IBS-ZINC01786540