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PUBCHEM-ZINC06825090

 MMsINC code: MMs03869439
Type: Neutral
Formula: C24H29N3O2S
SMILES:   s1cc(nc1-c1ccccc1)-c1n(CC(C)C)c(C)c(c1)C(=O)NCC1OCCC1
InChI:   InChI=1/C24H29N3O2S/c1-16(2)14-27-17(3)20(23(28)25-13-19-10-7-11-29-19)12-22(27)21-15-30-24(26-21)18-8-5-4-6-9-18/h4-6,8-9,12,15-16,19H,7,10-11,13-14H2,1-3H3,(H,25,28)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=98.4853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -5.52667  SlogP: 5.41822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501088  Sterimol/B1: 2.39987  Sterimol/B2: 2.54825  Sterimol/B3: 4.7778
  Sterimol/B4: 13.1189  Sterimol/L: 16.4977 
 
 Surface and Volume Properties
  Accessible surface: 729.778  Positive charged surface: 461.514  Negative charged surface: 268.264  Volume: 420.25
  Hydrophobic surface: 622.415  Hydrophilic surface: 107.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.