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AURORAFEINCHEMIE-ZINC02270684

 MMsINC code: MMs00452237
Type: Neutral
Formula: C20H23NO4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H23NO4S/c1-5-24-19(23)16-14-10-20(3,4)25-11-15(14)26-18(16)21-17(22)13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=104.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.473 g/mol  logS: -5.61015  SlogP: 4.60319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389819  Sterimol/B1: 2.37653  Sterimol/B2: 2.5234  Sterimol/B3: 4.74729
  Sterimol/B4: 9.84753  Sterimol/L: 18.3432 
 
 Surface and Volume Properties
  Accessible surface: 647.878  Positive charged surface: 397.745  Negative charged surface: 250.133  Volume: 353.75
  Hydrophobic surface: 504.202  Hydrophilic surface: 143.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.