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PUBCHEM-ZINC05751428

 MMsINC code: MMs03370827
Type: Neutral
Formula: C15H17NS
SMILES:   SCCc1cc(ccc1)-c1ccc(cc1)CN
InChI:   InChI=1/C15H17NS/c16-11-13-4-6-14(7-5-13)15-3-1-2-12(10-15)8-9-17/h1-7,10,17H,8-9,11,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.374 g/mol  logS: -4.49967  SlogP: 3.55097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0363194  Sterimol/B1: 2.52372  Sterimol/B2: 2.77013  Sterimol/B3: 2.80031
  Sterimol/B4: 7.27261  Sterimol/L: 15.8251 
 
 Surface and Volume Properties
  Accessible surface: 502.558  Positive charged surface: 289.716  Negative charged surface: 201.77  Volume: 252.875
  Hydrophobic surface: 373.468  Hydrophilic surface: 129.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03370828
PUBCHEM-ZINC05751428