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CHEMDIV-ZINC02500447

 MMsINC code: MMs00882401
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1N(CC)CC)c1ccccc1
InChI:   InChI=1/C22H24N2O2S/c1-3-24(4-2)22-19-15-9-11-16-10-8-14-18(20(16)19)21(22)23-27(25,26)17-12-6-5-7-13-17/h5-15,21-23H,3-4H2,1-2H3/t21-,22+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -5.54335  SlogP: 4.4469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14557  Sterimol/B1: 2.78277  Sterimol/B2: 3.38692  Sterimol/B3: 5.41497
  Sterimol/B4: 8.11188  Sterimol/L: 14.6293 
 
 Surface and Volume Properties
  Accessible surface: 569.733  Positive charged surface: 315.301  Negative charged surface: 245.682  Volume: 363.5
  Hydrophobic surface: 473.661  Hydrophilic surface: 96.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00882402
CHEMDIV-ZINC02500447