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NCID-ZINC01763639

 MMsINC code: MMs02368626
Type: Neutral
Formula: C13H13NO2S
SMILES:   s1cc(cc1)CCOC(=O)Nc1ccccc1
InChI:   InChI=1/C13H13NO2S/c15-13(14-12-4-2-1-3-5-12)16-8-6-11-7-9-17-10-11/h1-5,7,9-10H,6,8H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -3.14691  SlogP: 3.53927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441945  Sterimol/B1: 3.12607  Sterimol/B2: 3.36428  Sterimol/B3: 3.82609
  Sterimol/B4: 4.51187  Sterimol/L: 16.2595 
 
 Surface and Volume Properties
  Accessible surface: 487.819  Positive charged surface: 267.107  Negative charged surface: 220.712  Volume: 236
  Hydrophobic surface: 426.298  Hydrophilic surface: 61.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.