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NCID-ZINC01708851

 MMsINC code: MMs02336593
Type: Neutral
Formula: C22H23NO2S
SMILES:   S(=O)(=O)(N1C=2C3(C(CCCC3)CCC=2)c2c1cccc2)c1ccccc1
InChI:   InChI=1/C22H23NO2S/c24-26(25,18-11-2-1-3-12-18)23-20-14-5-4-13-19(20)22-16-7-6-9-17(22)10-8-15-21(22)23/h1-5,11-15,17H,6-10,16H2/t17-,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -6.14524  SlogP: 5.0012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202059  Sterimol/B1: 3.0106  Sterimol/B2: 4.3394  Sterimol/B3: 5.90855
  Sterimol/B4: 7.13213  Sterimol/L: 13.5234 
 
 Surface and Volume Properties
  Accessible surface: 551.505  Positive charged surface: 320.37  Negative charged surface: 231.135  Volume: 343.625
  Hydrophobic surface: 496.391  Hydrophilic surface: 55.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.