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PUBCHEM-ZINC04229889

 MMsINC code: MMs03104421
Type: Neutral
Formula: C27H23ClN2O4S
SMILES:   Clc1c2c(sc1C(Oc1ccc(cc1)\C=N\NC(=O)c1ccc(OCCCC)cc1)=O)cccc2
InChI:   InChI=1/C27H23ClN2O4S/c1-2-3-16-33-20-14-10-19(11-15-20)26(31)30-29-17-18-8-12-21(13-9-18)34-27(32)25-24(28)22-6-4-5-7-23(22)35-25/h4-15,17H,2-3,16H2,1H3,(H,30,31)/b29-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.01 g/mol  logS: -9.13443  SlogP: 6.7167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108265  Sterimol/B1: 2.4767  Sterimol/B2: 3.46719  Sterimol/B3: 4.28424
  Sterimol/B4: 6.67119  Sterimol/L: 29.6478 
 
 Surface and Volume Properties
  Accessible surface: 855.905  Positive charged surface: 461.55  Negative charged surface: 389.233  Volume: 463.75
  Hydrophobic surface: 724.574  Hydrophilic surface: 131.331
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.