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CHEMBRIDGE-ZINC01122255

 MMsINC code: MMs00664832
Type: Neutral
Formula: C22H19NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(CCc3ccccc3)C1=O)cccc2
InChI:   InChI=1/C22H19NO3S/c24-19(20-11-6-14-27-20)15-22(26)17-9-4-5-10-18(17)23(21(22)25)13-12-16-7-2-1-3-8-16/h1-11,14,26H,12-13,15H2/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=89.8719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.464 g/mol  logS: -5.01805  SlogP: 4.10947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812276  Sterimol/B1: 3.28954  Sterimol/B2: 3.83921  Sterimol/B3: 4.24207
  Sterimol/B4: 9.2632  Sterimol/L: 16.5279 
 
 Surface and Volume Properties
  Accessible surface: 628.575  Positive charged surface: 320.551  Negative charged surface: 308.024  Volume: 352.75
  Hydrophobic surface: 556.218  Hydrophilic surface: 72.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.