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OTAVA-ZINC01913461

 MMsINC code: MMs02566257
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S(CC(=O)NC=1N(CCCOC)C(=O)NC(=O)C=1)c1ccccc1
InChI:   InChI=1/C16H19N3O4S/c1-23-9-5-8-19-13(10-14(20)18-16(19)22)17-15(21)11-24-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,17,21)(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -3.99454  SlogP: 1.3246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592781  Sterimol/B1: 2.17444  Sterimol/B2: 3.03741  Sterimol/B3: 3.67696
  Sterimol/B4: 11.4258  Sterimol/L: 15.6745 
 
 Surface and Volume Properties
  Accessible surface: 611.643  Positive charged surface: 377.549  Negative charged surface: 234.094  Volume: 317.625
  Hydrophobic surface: 408.549  Hydrophilic surface: 203.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.