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ASINEX-ZINC00993891

 MMsINC code: MMs00227537
Type: Ionized
Formula: C21H24NO5S-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -5.43827  SlogP: 3.51637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206361  Sterimol/B1: 2.83161  Sterimol/B2: 3.85015  Sterimol/B3: 4.31484
  Sterimol/B4: 5.06856  Sterimol/L: 21.4037 
 
 Surface and Volume Properties
  Accessible surface: 681.527  Positive charged surface: 427.338  Negative charged surface: 254.189  Volume: 376.625
  Hydrophobic surface: 476.886  Hydrophilic surface: 204.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00227536
ASINEX-ZINC00993891