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ENAMINE-ZINC02647341

 MMsINC code: MMs01273054
Type: Neutral
Formula: C14H16N2O2S
SMILES:   s1c(cnc1NC(=O)CCc1ccc(OC)cc1)C
InChI:   InChI=1/C14H16N2O2S/c1-10-9-15-14(19-10)16-13(17)8-5-11-3-6-12(18-2)7-4-11/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.1334  SlogP: 3.03139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320627  Sterimol/B1: 2.84291  Sterimol/B2: 3.34999  Sterimol/B3: 3.52729
  Sterimol/B4: 4.33128  Sterimol/L: 19.1774 
 
 Surface and Volume Properties
  Accessible surface: 535.706  Positive charged surface: 355.284  Negative charged surface: 180.422  Volume: 263.375
  Hydrophobic surface: 457.249  Hydrophilic surface: 78.457
 
 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.