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ASINEX-ZINC04890493

 MMsINC code: MMs00395712
Type: Neutral
Formula: C21H28N2O4S
SMILES:   S1CC(CC1=O)C(=O)N(Cc1ccccc1OC)CC(=O)NC1CCCCC1
InChI:   InChI=1/C21H28N2O4S/c1-27-18-10-6-5-7-15(18)12-23(21(26)16-11-20(25)28-14-16)13-19(24)22-17-8-3-2-4-9-17/h5-7,10,16-17H,2-4,8-9,11-14H2,1H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.531 g/mol  logS: -4.28554  SlogP: 3.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169671  Sterimol/B1: 2.6265  Sterimol/B2: 2.79106  Sterimol/B3: 5.8913
  Sterimol/B4: 7.06082  Sterimol/L: 16.4596 
 
 Surface and Volume Properties
  Accessible surface: 627.564  Positive charged surface: 420.357  Negative charged surface: 207.207  Volume: 384.375
  Hydrophobic surface: 475.668  Hydrophilic surface: 151.896
 
 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.