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ENAMINE-ZINC00241618

 MMsINC code: MMs01227438
Type: Neutral
Formula: C10H13NOS
SMILES:   S=C(OC(C)C)Nc1ccccc1
InChI:   InChI=1/C10H13NOS/c1-8(2)12-10(13)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.286 g/mol  logS: -3.55317  SlogP: 2.8084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784746  Sterimol/B1: 2.14266  Sterimol/B2: 3.38736  Sterimol/B3: 4.33359
  Sterimol/B4: 4.65709  Sterimol/L: 13.2806 
 
 Surface and Volume Properties
  Accessible surface: 410.559  Positive charged surface: 241.795  Negative charged surface: 168.764  Volume: 193.875
  Hydrophobic surface: 292.518  Hydrophilic surface: 118.041
 
 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.