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ASINEX-ZINC00727547

 MMsINC code: MMs00155432
Type: Neutral
Formula: C20H23NO5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H23NO5S/c1-5-25-19(23)16-14-10-20(2,3)26-11-15(14)27-18(16)21-17(22)12-6-8-13(24-4)9-7-12/h6-9H,5,10-11H2,1-4H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.472 g/mol  logS: -5.18661  SlogP: 4.30337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368831  Sterimol/B1: 2.30368  Sterimol/B2: 2.51377  Sterimol/B3: 4.76314
  Sterimol/B4: 9.65424  Sterimol/L: 19.1127 
 
 Surface and Volume Properties
  Accessible surface: 666.898  Positive charged surface: 435.998  Negative charged surface: 230.901  Volume: 360.75
  Hydrophobic surface: 510.479  Hydrophilic surface: 156.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.