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PUBCHEM-ZINC03734760

 MMsINC code: MMs03063123
Type: Neutral
Formula: C13H15NS
SMILES:   s1cc(c2c1cccc2)C1NCCCC1
InChI:   InChI=1/C13H15NS/c1-2-7-13-10(5-1)11(9-15-13)12-6-3-4-8-14-12/h1-2,5,7,9,12,14H,3-4,6,8H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -3.37996  SlogP: 3.8114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831441  Sterimol/B1: 2.50742  Sterimol/B2: 2.80745  Sterimol/B3: 3.7335
  Sterimol/B4: 6.39576  Sterimol/L: 12.9447 
 
 Surface and Volume Properties
  Accessible surface: 423.424  Positive charged surface: 259.335  Negative charged surface: 159.686  Volume: 218.625
  Hydrophobic surface: 405.076  Hydrophilic surface: 18.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03063124
PUBCHEM-ZINC03734760