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IBS-ZINC01818657

 MMsINC code: MMs01777086
Type: Neutral
Formula: C27H24N4O3S
SMILES:   S(CC(=O)N\N=C/c1cccc(CC=C)c1O)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C
InChI:   InChI=1/C27H24N4O3S/c1-3-9-19-11-8-12-20(25(19)33)16-28-30-24(32)17-35-27-29-22-14-6-5-13-21(22)26(34)31(27)23-15-7-4-10-18(23)2/h3-8,10-16,33H,1,9,17H2,2H3,(H,30,32)/b28-16-

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Potential Energy
Epot(MMFF94)=173.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.58 g/mol  logS: -8.09355  SlogP: 4.96049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516265  Sterimol/B1: 2.19814  Sterimol/B2: 4.67314  Sterimol/B3: 6.26995
  Sterimol/B4: 8.47883  Sterimol/L: 19.0669 
 
 Surface and Volume Properties
  Accessible surface: 790.407  Positive charged surface: 459.187  Negative charged surface: 331.22  Volume: 454.625
  Hydrophobic surface: 585.202  Hydrophilic surface: 205.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.