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ASINEX-ZINC04895314

 MMsINC code: MMs00397673
Type: Neutral
Formula: C24H29N3O2S
SMILES:   S(CC(=O)NCCCOCC)c1nc(nc2c1cc(cc2)CC)-c1cc(ccc1)C
InChI:   InChI=1/C24H29N3O2S/c1-4-18-10-11-21-20(15-18)24(30-16-22(28)25-12-7-13-29-5-2)27-23(26-21)19-9-6-8-17(3)14-19/h6,8-11,14-15H,4-5,7,12-13,16H2,1-3H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -8.45999  SlogP: 4.80249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125666  Sterimol/B1: 2.02383  Sterimol/B2: 2.53564  Sterimol/B3: 3.48695
  Sterimol/B4: 12.952  Sterimol/L: 21.4491 
 
 Surface and Volume Properties
  Accessible surface: 801.617  Positive charged surface: 522.552  Negative charged surface: 266.091  Volume: 425
  Hydrophobic surface: 639.137  Hydrophilic surface: 162.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.