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OAKWOOD-ZINC04298832

 MMsINC code: MMs02552392
Type: Neutral
Formula: C12H15NOS
SMILES:   s1c2c(cc1CNCCOC)cccc2
InChI:   InChI=1/C12H15NOS/c1-14-7-6-13-9-11-8-10-4-2-3-5-12(10)15-11/h2-5,8,13H,6-7,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.324 g/mol  logS: -2.92137  SlogP: 2.9037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742754  Sterimol/B1: 2.44516  Sterimol/B2: 3.03879  Sterimol/B3: 4.40472
  Sterimol/B4: 5.79447  Sterimol/L: 14.9356 
 
 Surface and Volume Properties
  Accessible surface: 466.067  Positive charged surface: 322.152  Negative charged surface: 139.043  Volume: 223.625
  Hydrophobic surface: 439.396  Hydrophilic surface: 26.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02552393
OAKWOOD-ZINC04298832