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CHEMSTAR-ZINC03077522

MMsINC code: MMs01082958

Type: Neutral
Formula: C22H31NO2S
SMILES:   S(=O)(=O)(CCc1ccc(nc1)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C22H31NO2S/c1-16-8-9-17(15-23-16)10-11-26(24,25)20-13-18(21(2,3)4)12-19(14-20)22(5,6)7/h8-9,12-15H,10-11H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.9517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.561 g/mol  logS: -6.44935  SlogP: 5.00139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12101  Sterimol/B1: 2.13426  Sterimol/B2: 5.82521  Sterimol/B3: 6.36257
  Sterimol/B4: 6.70874  Sterimol/L: 16.7582 
 
 Surface and Volume Properties
  Accessible surface: 678.319  Positive charged surface: 428.103  Negative charged surface: 250.217  Volume: 384.25
  Hydrophobic surface: 510.202  Hydrophilic surface: 168.117
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.