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PUBCHEM-ZINC03726922

 MMsINC code: MMs03058874
Type: Neutral
Formula: C16H20N2S
SMILES:   s1cccc1C(N1CCNCC1)c1ccc(cc1)C
InChI:   InChI=1/C16H20N2S/c1-13-4-6-14(7-5-13)16(15-3-2-12-19-15)18-10-8-17-9-11-18/h2-7,12,16-17H,8-11H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.416 g/mol  logS: -3.2206  SlogP: 3.14662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167153  Sterimol/B1: 3.34568  Sterimol/B2: 4.32636  Sterimol/B3: 4.67242
  Sterimol/B4: 7.2497  Sterimol/L: 13.3403 
 
 Surface and Volume Properties
  Accessible surface: 506.333  Positive charged surface: 343.15  Negative charged surface: 163.183  Volume: 277.625
  Hydrophobic surface: 474.122  Hydrophilic surface: 32.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03058875
PUBCHEM-ZINC03726922