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ANALYTICONDISCOVERY-ZINC03841869

 MMsINC code: MMs00028636
Type: Neutral
Formula: C28H28N4O3S
SMILES:   S(=O)(=O)(N1CC2C=3N(CC(C2)C1)C(=O)C=CC=3c1cccnc1)c1c2c(ccc1)
c(N(C)C)ccc2
InChI:   InChI=1/C28H28N4O3S/c1-30(2)25-9-3-8-24-23(25)7-4-10-26(24)36(34,35)31-16-19-14-21(18-31)28-22(20-6-5-13-29-15-20)11-12-27(33)32(28)17-19/h3-13,15,19,21H,14,16-18H2,1-2H3/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.623 g/mol  logS: -5.24795  SlogP: 3.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124499  Sterimol/B1: 4.23065  Sterimol/B2: 5.03541  Sterimol/B3: 5.48479
  Sterimol/B4: 6.14304  Sterimol/L: 17.0786 
 
 Surface and Volume Properties
  Accessible surface: 706.732  Positive charged surface: 486.859  Negative charged surface: 211.509  Volume: 462.375
  Hydrophobic surface: 625.611  Hydrophilic surface: 81.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.