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PUBCHEM-ZINC03260880

 MMsINC code: MMs03010107
Type: Neutral
Formula: C31H26ClN5O3S
SMILES:   Clc1ccc(Nc2sc(C(=O)Nc3cc4c5c(n(c4cc3)CC)cccc5)c(N)c2C(=O)NCc
2occc2)cc1
InChI:   InChI=1/C31H26ClN5O3S/c1-2-37-24-8-4-3-7-22(24)23-16-20(13-14-25(23)37)35-30(39)28-27(33)26(29(38)34-17-21-6-5-15-40-21)31(41-28)36-19-11-9-18(32)10-12-19/h3-16,36H,2,17,33H2,1H3,(H,34,38)(H,35,39)

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Potential Energy
Epot(MMFF94)=119.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.1 g/mol  logS: -9.57169  SlogP: 8.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462926  Sterimol/B1: 3.43082  Sterimol/B2: 5.38797  Sterimol/B3: 7.55148
  Sterimol/B4: 8.99058  Sterimol/L: 20.361 
 
 Surface and Volume Properties
  Accessible surface: 911.829  Positive charged surface: 463.279  Negative charged surface: 437.35  Volume: 529.25
  Hydrophobic surface: 745.918  Hydrophilic surface: 165.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.