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PUBCHEM-ZINC01013301

 MMsINC code: MMs02756850
Type: Neutral
Formula: C17H21NO3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)CO)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H21NO3S/c1-17(2,3)14-7-9-16(10-8-14)22(20,21)18-15-6-4-5-13(11-15)12-19/h4-11,18-19H,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.83732  SlogP: 3.5436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163135  Sterimol/B1: 3.55831  Sterimol/B2: 4.51166  Sterimol/B3: 4.73589
  Sterimol/B4: 5.79381  Sterimol/L: 14.4247 
 
 Surface and Volume Properties
  Accessible surface: 556.585  Positive charged surface: 337.382  Negative charged surface: 219.203  Volume: 305.25
  Hydrophobic surface: 361.028  Hydrophilic surface: 195.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.