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CHEMBLOCK-ZINC04594575

 MMsINC code: MMs00560665
Type: Neutral
Formula: C20H15NO4S2
SMILES:   S1C=2NC(SC=2C2C(C1c1ccc(OC)cc1)C(Oc1c2cccc1)=O)=O
InChI:   InChI=1/C20H15NO4S2/c1-24-11-8-6-10(7-9-11)16-15-14(17-18(26-16)21-20(23)27-17)12-4-2-3-5-13(12)25-19(15)22/h2-9,14-16H,1H3,(H,21,23)/t14-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -6.38311  SlogP: 4.5231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880503  Sterimol/B1: 2.0908  Sterimol/B2: 5.03696  Sterimol/B3: 5.40022
  Sterimol/B4: 6.86767  Sterimol/L: 16.3255 
 
 Surface and Volume Properties
  Accessible surface: 574.656  Positive charged surface: 315.59  Negative charged surface: 259.066  Volume: 335.125
  Hydrophobic surface: 371.892  Hydrophilic surface: 202.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.