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PUBCHEM-ZINC02006722

 MMsINC code: MMs02846734
Type: Neutral
Formula: C13H17NOS
SMILES:   s1cc(c2cc(OC)ccc12)CCN(C)C
InChI:   InChI=1/C13H17NOS/c1-14(2)7-6-10-9-16-13-5-4-11(15-3)8-12(10)13/h4-5,8-9H,6-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.351 g/mol  logS: -2.86861  SlogP: 3.01397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736293  Sterimol/B1: 2.34181  Sterimol/B2: 3.14883  Sterimol/B3: 4.10678
  Sterimol/B4: 7.48253  Sterimol/L: 13.0594 
 
 Surface and Volume Properties
  Accessible surface: 458.762  Positive charged surface: 335.61  Negative charged surface: 118.908  Volume: 240.25
  Hydrophobic surface: 446.196  Hydrophilic surface: 12.566
 
 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


MMs02846735
PUBCHEM-ZINC02006722