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CHEMBRIDGE-ZINC03005115

 MMsINC code: MMs00751934
Type: Neutral
Formula: C22H20N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(N2C(=O)C3C(CCCC3)C2=O)cc1)C
InChI:   InChI=1/C22H20N2O2S/c1-13-6-11-18-19(12-13)27-20(23-18)14-7-9-15(10-8-14)24-21(25)16-4-2-3-5-17(16)22(24)26/h6-12,16-17H,2-5H2,1H3/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=84.7456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -6.9576  SlogP: 4.95132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00870442  Sterimol/B1: 2.87658  Sterimol/B2: 2.90882  Sterimol/B3: 3.54314
  Sterimol/B4: 4.67626  Sterimol/L: 20.9131 
 
 Surface and Volume Properties
  Accessible surface: 628.826  Positive charged surface: 369.708  Negative charged surface: 259.117  Volume: 353.75
  Hydrophobic surface: 543.205  Hydrophilic surface: 85.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.