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ASINEX-ZINC00052325

 MMsINC code: MMs00065481
Type: Neutral
Formula: C14H18N2O3S
SMILES:   S1CCNC(=O)C1CC(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C14H18N2O3S/c1-2-19-11-5-3-10(4-6-11)16-13(17)9-12-14(18)15-7-8-20-12/h3-6,12H,2,7-9H2,1H3,(H,15,18)(H,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -3.15977  SlogP: 1.6455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361264  Sterimol/B1: 3.13262  Sterimol/B2: 3.23046  Sterimol/B3: 3.50711
  Sterimol/B4: 4.58078  Sterimol/L: 18.2954 
 
 Surface and Volume Properties
  Accessible surface: 539.999  Positive charged surface: 373.551  Negative charged surface: 166.448  Volume: 270.875
  Hydrophobic surface: 380.553  Hydrophilic surface: 159.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.