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ASINEX-ZINC01328632

 MMsINC code: MMs00236310
Type: Neutral
Formula: C23H23NO4S
SMILES:   s1cccc1C(OC(C(=O)NCc1ccc(cc1)C)c1ccccc1OCC)=O
InChI:   InChI=1/C23H23NO4S/c1-3-27-19-8-5-4-7-18(19)21(28-23(26)20-9-6-14-29-20)22(25)24-15-17-12-10-16(2)11-13-17/h4-14,21H,3,15H2,1-2H3,(H,24,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -6.13316  SlogP: 5.03162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123257  Sterimol/B1: 2.29398  Sterimol/B2: 4.30089  Sterimol/B3: 6.29344
  Sterimol/B4: 7.0404  Sterimol/L: 19.1163 
 
 Surface and Volume Properties
  Accessible surface: 691.799  Positive charged surface: 384.864  Negative charged surface: 306.935  Volume: 392.75
  Hydrophobic surface: 600.592  Hydrophilic surface: 91.207
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.