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PUBCHEM-ZINC01932078

 MMsINC code: MMs02831786
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(C1=C(N2CCOCC2)C(=O)N(CCc2ccccc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C23H24N2O3S/c1-17-7-9-19(10-8-17)29-21-20(24-13-15-28-16-14-24)22(26)25(23(21)27)12-11-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.13859  SlogP: 3.24239  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0929226  Sterimol/B1: 2.16135  Sterimol/B2: 2.77843  Sterimol/B3: 5.18248
  Sterimol/B4: 11.5878  Sterimol/L: 16.9376 
 
 Surface and Volume Properties
  Accessible surface: 689.019  Positive charged surface: 443.122  Negative charged surface: 245.897  Volume: 392.25
  Hydrophobic surface: 592.146  Hydrophilic surface: 96.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.