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IBS-ZINC02251449

 MMsINC code: MMs01815455
Type: Neutral
Formula: C32H28N4O3S
SMILES:   S(=O)(=O)(N1NC(=CC1c1cn(nc1-c1ccc(cc1)C)-c1ccccc1)c1ccc(OC)c
c1)c1ccccc1
InChI:   InChI=1/C32H28N4O3S/c1-23-13-15-25(16-14-23)32-29(22-35(34-32)26-9-5-3-6-10-26)31-21-30(24-17-19-27(39-2)20-18-24)33-36(31)40(37,38)28-11-7-4-8-12-28/h3-22,31,33H,1-2H3/t31-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.667 g/mol  logS: -8.14356  SlogP: 6.24312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251525  Sterimol/B1: 2.06903  Sterimol/B2: 5.52971  Sterimol/B3: 5.6545
  Sterimol/B4: 14.0981  Sterimol/L: 17.9454 
 
 Surface and Volume Properties
  Accessible surface: 815.139  Positive charged surface: 454.015  Negative charged surface: 361.124  Volume: 518
  Hydrophobic surface: 716.436  Hydrophilic surface: 98.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.