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PUBCHEM-ZINC05586476

 MMsINC code: MMs03314653
Type: Neutral
Formula: C23H24N2O2S
SMILES:   S1(OC(c2c1cc(N(C)C)cc2)(c1ccc(N(C)C)cc1)c1ccccc1)=O
InChI:   InChI=1/C23H24N2O2S/c1-24(2)19-12-10-18(11-13-19)23(17-8-6-5-7-9-17)21-15-14-20(25(3)4)16-22(21)28(26)27-23/h5-16H,1-4H3/t23-,28+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -5.44263  SlogP: 4.4748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189385  Sterimol/B1: 3.44722  Sterimol/B2: 4.77658  Sterimol/B3: 5.18458
  Sterimol/B4: 9.29475  Sterimol/L: 15.8595 
 
 Surface and Volume Properties
  Accessible surface: 638.986  Positive charged surface: 460.841  Negative charged surface: 178.144  Volume: 381.5
  Hydrophobic surface: 580.959  Hydrophilic surface: 58.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.