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CHEMDIV-ZINC06819250

 MMsINC code: MMs01042770
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)N(C)c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O3S/c1-16-8-10-18(11-9-16)24(3)22(26)21-14-19(15-23(21)2)29(27,28)25-13-12-17-6-4-5-7-20(17)25/h4-11,14-15H,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.13424  SlogP: 3.72069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082558  Sterimol/B1: 3.01894  Sterimol/B2: 4.83381  Sterimol/B3: 5.31311
  Sterimol/B4: 7.61043  Sterimol/L: 17.8826 
 
 Surface and Volume Properties
  Accessible surface: 661.161  Positive charged surface: 410.13  Negative charged surface: 251.031  Volume: 380
  Hydrophobic surface: 571.045  Hydrophilic surface: 90.116
 
 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.