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PUBCHEM-ZINC06378545

 MMsINC code: MMs03691847
Type: Neutral
Formula: C32H30ClN3O4S
SMILES:   Clc1ccccc1COc1cc(ccc1)\C=C\1/SC=2N(C(C(C(OCC)=O)=C(N=2)C)c2c
cc(N(C)C)cc2)C/1=O
InChI:   InChI=1/C32H30ClN3O4S/c1-5-39-31(38)28-20(2)34-32-36(29(28)22-13-15-24(16-14-22)35(3)4)30(37)27(41-32)18-21-9-8-11-25(17-21)40-19-23-10-6-7-12-26(23)33/h6-18,29H,5,19H2,1-4H3/b27-18+/t29-/m1/s1

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Potential Energy
Epot(MMFF94)=151.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.128 g/mol  logS: -8.79986  SlogP: 7.2112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105069  Sterimol/B1: 2.39954  Sterimol/B2: 4.95572  Sterimol/B3: 7.15891
  Sterimol/B4: 8.68931  Sterimol/L: 20.5083 
 
 Surface and Volume Properties
  Accessible surface: 897.238  Positive charged surface: 547.842  Negative charged surface: 349.396  Volume: 543.5
  Hydrophobic surface: 780.023  Hydrophilic surface: 117.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.