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ANALYTICONDISCOVERY-ZINC04277785

 MMsINC code: MMs00035314
Type: Neutral
Formula: C20H29N3O8S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)COC)C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)
C
InChI:   InChI=1/C20H29N3O8S/c1-29-13-18(24)23-10-9-22(32(4,27)28)12-17(23)19(25)21-16(20(26)31-3)11-14-5-7-15(30-2)8-6-14/h5-8,16-17H,9-13H2,1-4H3,(H,21,25)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.531 g/mol  logS: -2.29313  SlogP: -0.98573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142614  Sterimol/B1: 2.11731  Sterimol/B2: 2.15408  Sterimol/B3: 6.80895
  Sterimol/B4: 12.7697  Sterimol/L: 17.4071 
 
 Surface and Volume Properties
  Accessible surface: 731.393  Positive charged surface: 543.826  Negative charged surface: 187.567  Volume: 420.75
  Hydrophobic surface: 599.573  Hydrophilic surface: 131.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.