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ASINEX-ZINC05019943

 MMsINC code: MMs00438006
Type: Neutral
Formula: C14H17NOS
SMILES:   s1ccc(C)c1CNCC(O)c1ccccc1
InChI:   InChI=1/C14H17NOS/c1-11-7-8-17-14(11)10-15-9-13(16)12-5-3-2-4-6-12/h2-8,13,15-16H,9-10H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.362 g/mol  logS: -2.65788  SlogP: 3.24162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457723  Sterimol/B1: 2.09986  Sterimol/B2: 2.79657  Sterimol/B3: 3.6699
  Sterimol/B4: 6.16392  Sterimol/L: 15.8445 
 
 Surface and Volume Properties
  Accessible surface: 497.968  Positive charged surface: 272.51  Negative charged surface: 225.458  Volume: 252.125
  Hydrophobic surface: 440.298  Hydrophilic surface: 57.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00438007
ASINEX-ZINC05019943