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CHEMDIV-ZINC04668405

 MMsINC code: MMs00940625
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1ccc(cc1)CC)CC(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C23H26N2O3S/c1-4-18-9-11-20(12-10-18)23-25-21(17(3)28-23)14-29(27)15-22(26)24-13-19-7-5-16(2)6-8-19/h5-12H,4,13-15H2,1-3H3,(H,24,26)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -6.98912  SlogP: 4.61871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216417  Sterimol/B1: 2.20566  Sterimol/B2: 2.65176  Sterimol/B3: 4.54189
  Sterimol/B4: 8.66874  Sterimol/L: 24.4336 
 
 Surface and Volume Properties
  Accessible surface: 751.811  Positive charged surface: 482.161  Negative charged surface: 269.65  Volume: 403.125
  Hydrophobic surface: 625.628  Hydrophilic surface: 126.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.