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PUBCHEM-ZINC00998315

 MMsINC code: MMs02752867
Type: Neutral
Formula: C16H18N2O4S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)c1cccnc1OCC
InChI:   InChI=1/C16H18N2O4S/c1-5-22-14-11(7-6-8-17-14)13(19)18-15-12(16(20)21-4)9(2)10(3)23-15/h6-8H,5H2,1-4H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.396 g/mol  logS: -3.60618  SlogP: 3.19754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213777  Sterimol/B1: 2.87399  Sterimol/B2: 3.01289  Sterimol/B3: 3.3588
  Sterimol/B4: 8.52514  Sterimol/L: 14.6585 
 
 Surface and Volume Properties
  Accessible surface: 591.869  Positive charged surface: 396.388  Negative charged surface: 195.481  Volume: 307.25
  Hydrophobic surface: 493.945  Hydrophilic surface: 97.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.