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CHEMBLOCK-ZINC04576739

 MMsINC code: MMs00558465
Type: Neutral
Formula: C23H22N2O3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C2CC(=CCC2C(O)=O)C)cc1)C
InChI:   InChI=1/C23H22N2O3S/c1-13-3-9-17(23(27)28)18(11-13)21(26)24-16-7-5-15(6-8-16)22-25-19-10-4-14(2)12-20(19)29-22/h3-8,10,12,17-18H,9,11H2,1-2H3,(H,24,26)(H,27,28)/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=83.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -5.68936  SlogP: 5.26732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385712  Sterimol/B1: 3.84907  Sterimol/B2: 3.90656  Sterimol/B3: 4.59609
  Sterimol/B4: 5.78623  Sterimol/L: 21.2816 
 
 Surface and Volume Properties
  Accessible surface: 688.102  Positive charged surface: 405.397  Negative charged surface: 282.705  Volume: 381.875
  Hydrophobic surface: 544.119  Hydrophilic surface: 143.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00558466
CHEMBLOCK-ZINC04576739