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ASINEX-ZINC00892931

 MMsINC code: MMs00210437
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCC1OCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N2O5S/c1-27-18-9-11-20(12-10-18)29(25,26)23(15-17-6-3-2-4-7-17)16-21(24)22-14-19-8-5-13-28-19/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -3.98431  SlogP: 2.4477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082596  Sterimol/B1: 2.34447  Sterimol/B2: 2.57812  Sterimol/B3: 5.5173
  Sterimol/B4: 13.0267  Sterimol/L: 17.0402 
 
 Surface and Volume Properties
  Accessible surface: 693.788  Positive charged surface: 475.553  Negative charged surface: 218.235  Volume: 392.375
  Hydrophobic surface: 590.957  Hydrophilic surface: 102.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.