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ANALYTICONDISCOVERY-ZINC08297855

 MMsINC code: MMs00040008
Type: Neutral
Formula: C13H16N2O4S
SMILES:   s1cccc1C(=O)NC1CCN(C(=O)C)C1C(OC)=O
InChI:   InChI=1/C13H16N2O4S/c1-8(16)15-6-5-9(11(15)13(18)19-2)14-12(17)10-4-3-7-20-10/h3-4,7,9,11H,5-6H2,1-2H3,(H,14,17)/t9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -2.1704  SlogP: 0.6403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960486  Sterimol/B1: 2.78511  Sterimol/B2: 3.18998  Sterimol/B3: 4.29701
  Sterimol/B4: 7.50046  Sterimol/L: 15.4747 
 
 Surface and Volume Properties
  Accessible surface: 526.577  Positive charged surface: 315.828  Negative charged surface: 210.749  Volume: 266
  Hydrophobic surface: 431.075  Hydrophilic surface: 95.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.