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PUBCHEM-ZINC04568480

 MMsINC code: MMs03135741
Type: Neutral
Formula: C14H21NS
SMILES:   S(CCN1CC(CCC1)C)c1ccccc1
InChI:   InChI=1/C14H21NS/c1-13-6-5-9-15(12-13)10-11-16-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.395 g/mol  logS: -3.26009  SlogP: 3.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394402  Sterimol/B1: 2.47407  Sterimol/B2: 3.06827  Sterimol/B3: 3.95834
  Sterimol/B4: 4.93098  Sterimol/L: 16.0705 
 
 Surface and Volume Properties
  Accessible surface: 493.754  Positive charged surface: 336.576  Negative charged surface: 157.177  Volume: 254
  Hydrophobic surface: 436.151  Hydrophilic surface: 57.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03135742
PUBCHEM-ZINC04568480