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ASINEX-ZINC04847965

 MMsINC code: MMs00378326
Type: Neutral
Formula: C23H30N2O3S
SMILES:   s1cccc1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(cc1)C)CCOC
InChI:   InChI=1/C23H30N2O3S/c1-17-10-12-18(13-11-17)21(22(26)24-19-7-4-3-5-8-19)25(14-15-28-2)23(27)20-9-6-16-29-20/h6,9-13,16,19,21H,3-5,7-8,14-15H2,1-2H3,(H,24,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -5.25986  SlogP: 4.43082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259286  Sterimol/B1: 2.03891  Sterimol/B2: 2.96657  Sterimol/B3: 6.82438
  Sterimol/B4: 12.5605  Sterimol/L: 15.6353 
 
 Surface and Volume Properties
  Accessible surface: 690.231  Positive charged surface: 499.968  Negative charged surface: 190.263  Volume: 405.375
  Hydrophobic surface: 654.577  Hydrophilic surface: 35.654
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.