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CHEMBRIDGE-ZINC00714970

 MMsINC code: MMs00641761
Type: Neutral
Formula: C22H21NO3S
SMILES:   s1c(NC(=O)C(c2ccccc2)c2ccccc2)c(cc1C)C(OCC)=O
InChI:   InChI=1/C22H21NO3S/c1-3-26-22(25)18-14-15(2)27-21(18)23-20(24)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,19H,3H2,1-2H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -6.04614  SlogP: 5.00382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112019  Sterimol/B1: 3.57266  Sterimol/B2: 4.41664  Sterimol/B3: 5.58264
  Sterimol/B4: 8.49831  Sterimol/L: 16.8591 
 
 Surface and Volume Properties
  Accessible surface: 668.513  Positive charged surface: 394.463  Negative charged surface: 274.05  Volume: 366.25
  Hydrophobic surface: 600.063  Hydrophilic surface: 68.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.