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PUBCHEM-ZINC06186177

 MMsINC code: MMs03587276
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(CC(NC(=O)C)C(=O)N(CC=C)CC=C)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C23H26N2O3S/c1-4-15-25(16-5-2)23(27)22(24-18(3)26)17-29-21-13-11-20(12-14-21)28-19-9-7-6-8-10-19/h4-14,22H,1-2,15-17H2,3H3,(H,24,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -5.42796  SlogP: 4.2763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106526  Sterimol/B1: 2.17045  Sterimol/B2: 2.84576  Sterimol/B3: 5.95149
  Sterimol/B4: 10.0071  Sterimol/L: 17.5773 
 
 Surface and Volume Properties
  Accessible surface: 717.85  Positive charged surface: 412.777  Negative charged surface: 305.073  Volume: 406.25
  Hydrophobic surface: 534.899  Hydrophilic surface: 182.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.