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IFLAB-ZINC00151659

 MMsINC code: MMs01976511
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1c2c(nc1NCC(=O)c1ccc(cc1)CC)c(OC)ccc2
InChI:   InChI=1/C18H18N2O2S/c1-3-12-7-9-13(10-8-12)14(21)11-19-18-20-17-15(22-2)5-4-6-16(17)23-18/h4-10H,3,11H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -5.60696  SlogP: 4.16207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109148  Sterimol/B1: 2.04399  Sterimol/B2: 3.54403  Sterimol/B3: 4.25796
  Sterimol/B4: 5.01819  Sterimol/L: 19.4949 
 
 Surface and Volume Properties
  Accessible surface: 601.198  Positive charged surface: 375.218  Negative charged surface: 225.98  Volume: 312.25
  Hydrophobic surface: 479.538  Hydrophilic surface: 121.66
 
 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.