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ASINEX-ZINC00993891

 MMsINC code: MMs00227536
Type: Neutral
Formula: C21H25NO5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)c1ccc(OCC(C)C)cc1
InChI:   InChI=1/C21H25NO5S/c1-12(2)10-26-14-7-5-13(6-8-14)18(23)22-19-17(20(24)25)15-9-21(3,4)27-11-16(15)28-19/h5-8,12H,9-11H2,1-4H3,(H,22,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=109.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.499 g/mol  logS: -5.17782  SlogP: 4.85107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021582  Sterimol/B1: 2.5647  Sterimol/B2: 4.1528  Sterimol/B3: 4.53264
  Sterimol/B4: 5.29579  Sterimol/L: 21.2596 
 
 Surface and Volume Properties
  Accessible surface: 687.935  Positive charged surface: 427.128  Negative charged surface: 260.807  Volume: 375.75
  Hydrophobic surface: 468.825  Hydrophilic surface: 219.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00227537
ASINEX-ZINC00993891