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ENAMINE-ZINC06560678

 MMsINC code: MMs01674472
Type: Neutral
Formula: C13H21NOS
SMILES:   S(CCCNCCc1ccc(OC)cc1)C
InChI:   InChI=1/C13H21NOS/c1-15-13-6-4-12(5-7-13)8-10-14-9-3-11-16-2/h4-7,14H,3,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.383 g/mol  logS: -2.43088  SlogP: 2.58037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421932  Sterimol/B1: 2.38028  Sterimol/B2: 3.06009  Sterimol/B3: 3.84522
  Sterimol/B4: 5.15727  Sterimol/L: 19.4058 
 
 Surface and Volume Properties
  Accessible surface: 534.128  Positive charged surface: 382.335  Negative charged surface: 151.793  Volume: 256
  Hydrophobic surface: 467.162  Hydrophilic surface: 66.966
 
 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


MMs01674473
ENAMINE-ZINC06560678