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PUBCHEM-ZINC00278180

 MMsINC code: MMs02649358
Type: Neutral
Formula: C10H15NOS
SMILES:   s1ccc(C)c1CN1CCOCC1
InChI:   InChI=1/C10H15NOS/c1-9-2-7-13-10(9)8-11-3-5-12-6-4-11/h2,7H,3-6,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.302 g/mol  logS: -1.51495  SlogP: 2.15512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150379  Sterimol/B1: 2.06645  Sterimol/B2: 2.73541  Sterimol/B3: 4.239
  Sterimol/B4: 5.83142  Sterimol/L: 11.304 
 
 Surface and Volume Properties
  Accessible surface: 399.14  Positive charged surface: 279.941  Negative charged surface: 119.199  Volume: 198.5
  Hydrophobic surface: 379.679  Hydrophilic surface: 19.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02649359
PUBCHEM-ZINC00278180