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PUBCHEM-ZINC06470000

 MMsINC code: MMs03751489
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1cc(nc1-c1ccccc1)-c1n(CC2OCCC2)c(C)c(c1)C(=O)NCCOC
InChI:   InChI=1/C23H27N3O3S/c1-16-19(22(27)24-10-12-28-2)13-21(26(16)14-18-9-6-11-29-18)20-15-30-23(25-20)17-7-4-3-5-8-17/h3-5,7-8,13,15,18H,6,9-12,14H2,1-2H3,(H,24,27)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=99.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.93856  SlogP: 4.40862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685828  Sterimol/B1: 2.10799  Sterimol/B2: 3.28753  Sterimol/B3: 5.30229
  Sterimol/B4: 12.5363  Sterimol/L: 16.4526 
 
 Surface and Volume Properties
  Accessible surface: 731.913  Positive charged surface: 496.118  Negative charged surface: 235.795  Volume: 410.875
  Hydrophobic surface: 660.562  Hydrophilic surface: 71.351
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.