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CHEMDIV-ZINC06727637

 MMsINC code: MMs01002590
Type: Neutral
Formula: C16H16N2O3S
SMILES:   s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)NCCOC
InChI:   InChI=1/C16H16N2O3S/c1-20-6-5-17-15(19)14-9-11-7-10-8-12(21-2)3-4-13(10)18-16(11)22-14/h3-4,7-9H,5-6H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -4.73042  SlogP: 2.8343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00960642  Sterimol/B1: 2.18003  Sterimol/B2: 2.35645  Sterimol/B3: 3.39866
  Sterimol/B4: 6.46033  Sterimol/L: 19.9019 
 
 Surface and Volume Properties
  Accessible surface: 575.816  Positive charged surface: 379.725  Negative charged surface: 183.591  Volume: 291.125
  Hydrophobic surface: 482.717  Hydrophilic surface: 93.099
 
 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.