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CHEMBLOCK-ZINC01102467

 MMsINC code: MMs00516457
Type: Neutral
Formula: C21H25NO4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1cc(OC)ccc1)CC
InChI:   InChI=1/C21H25NO4S/c1-4-13-9-10-16-17(11-13)27-20(18(16)21(24)26-5-2)22-19(23)14-7-6-8-15(12-14)25-3/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -6.19845  SlogP: 4.70054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255437  Sterimol/B1: 2.0897  Sterimol/B2: 3.35481  Sterimol/B3: 3.38148
  Sterimol/B4: 10.8949  Sterimol/L: 18.9085 
 
 Surface and Volume Properties
  Accessible surface: 668.676  Positive charged surface: 450.039  Negative charged surface: 218.637  Volume: 371
  Hydrophobic surface: 552.239  Hydrophilic surface: 116.437
 
 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.