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ASINEX-ZINC00879835

 MMsINC code: MMs00205396
Type: Neutral
Formula: C24H27N3O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1cc2OCOc2cc1)NCC(C)C
InChI:   InChI=1/C24H27N3O4S/c1-15(2)11-25-24(32)27(12-16-4-7-21-22(8-16)31-14-30-21)13-18-9-17-5-6-19(29-3)10-20(17)26-23(18)28/h4-10,15H,11-14H2,1-3H3,(H,25,32)(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.563 g/mol  logS: -6.09029  SlogP: 4.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490944  Sterimol/B1: 2.29964  Sterimol/B2: 3.70477  Sterimol/B3: 4.55347
  Sterimol/B4: 11.8122  Sterimol/L: 19.7215 
 
 Surface and Volume Properties
  Accessible surface: 722.199  Positive charged surface: 492.052  Negative charged surface: 230.147  Volume: 425.125
  Hydrophobic surface: 518.573  Hydrophilic surface: 203.626
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.