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PUBCHEM-ZINC01155856

 MMsINC code: MMs02780438
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S(=O)(=O)(N\N=C\c1c2c(ccc1O)cccc2)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H22N2O3S/c1-21(2,3)16-9-11-17(12-10-16)27(25,26)23-22-14-19-18-7-5-4-6-15(18)8-13-20(19)24/h4-14,23-24H,1-3H3/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -7.04815  SlogP: 4.1553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100625  Sterimol/B1: 3.55912  Sterimol/B2: 4.19511  Sterimol/B3: 4.87562
  Sterimol/B4: 6.76525  Sterimol/L: 17.5438 
 
 Surface and Volume Properties
  Accessible surface: 637.892  Positive charged surface: 356.864  Negative charged surface: 269.561  Volume: 359.5
  Hydrophobic surface: 457.503  Hydrophilic surface: 180.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.