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ANALYTICONDISCOVERY-ZINC04235726

 MMsINC code: MMs00031527
Type: Neutral
Formula: C17H24N2O6S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3ccc(cc3)C(C)C)C2OC1)C
InChI:   InChI=1/C17H24N2O6S/c1-10(2)11-4-6-12(7-5-11)18-17(20)25-14-9-24-15-13(8-23-16(14)15)19-26(3,21)22/h4-7,10,13-16,19H,8-9H2,1-3H3,(H,18,20)/t13-,14+,15+,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.453 g/mol  logS: -3.55957  SlogP: 1.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406517  Sterimol/B1: 2.42814  Sterimol/B2: 4.00587  Sterimol/B3: 4.11668
  Sterimol/B4: 5.35411  Sterimol/L: 20.774 
 
 Surface and Volume Properties
  Accessible surface: 650.879  Positive charged surface: 430.573  Negative charged surface: 220.306  Volume: 344.625
  Hydrophobic surface: 448.345  Hydrophilic surface: 202.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.