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PUBCHEM-ZINC01095294

 MMsINC code: MMs02768794
Type: Neutral
Formula: C16H22N2O4S
SMILES:   S(C#N)c1cc(OC)c(OC)cc1CCNC(OC(C)(C)C)=O
InChI:   InChI=1/C16H22N2O4S/c1-16(2,3)22-15(19)18-7-6-11-8-12(20-4)13(21-5)9-14(11)23-10-17/h8-9H,6-7H2,1-5H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -4.20642  SlogP: 3.34415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541245  Sterimol/B1: 2.15875  Sterimol/B2: 4.89242  Sterimol/B3: 4.90611
  Sterimol/B4: 7.5505  Sterimol/L: 17.6602 
 
 Surface and Volume Properties
  Accessible surface: 619.735  Positive charged surface: 432.42  Negative charged surface: 187.315  Volume: 322.875
  Hydrophobic surface: 427.762  Hydrophilic surface: 191.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.