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PUBCHEM-ZINC04210334

 MMsINC code: MMs03100766
Type: Neutral
Formula: C27H23ClN2O4S
SMILES:   Clc1c2c(sc1C(Oc1ccccc1\C=N\NC(=O)COc1ccc(cc1)CCC)=O)cccc2
InChI:   InChI=1/C27H23ClN2O4S/c1-2-7-18-12-14-20(15-13-18)33-17-24(31)30-29-16-19-8-3-5-10-22(19)34-27(32)26-25(28)21-9-4-6-11-23(21)35-26/h3-6,8-16H,2,7,17H2,1H3,(H,30,31)/b29-16+

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Potential Energy
Epot(MMFF94)=143.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.01 g/mol  logS: -9.62103  SlogP: 6.25547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325016  Sterimol/B1: 3.44545  Sterimol/B2: 4.5519  Sterimol/B3: 5.14747
  Sterimol/B4: 9.0765  Sterimol/L: 21.7472 
 
 Surface and Volume Properties
  Accessible surface: 794.459  Positive charged surface: 452.328  Negative charged surface: 339.353  Volume: 460.375
  Hydrophobic surface: 695.162  Hydrophilic surface: 99.297
 
 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.