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PUBCHEM-ZINC03726443

 MMsINC code: MMs03058504
Type: Neutral
Formula: C18H24N2S
SMILES:   s1cccc1C(N1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H24N2S/c1-14(2)15-5-7-16(8-6-15)18(17-4-3-13-21-17)20-11-9-19-10-12-20/h3-8,13-14,18-19H,9-12H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.47 g/mol  logS: -4.25104  SlogP: 3.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125993  Sterimol/B1: 2.91145  Sterimol/B2: 4.99392  Sterimol/B3: 5.695
  Sterimol/B4: 6.24879  Sterimol/L: 14.1691 
 
 Surface and Volume Properties
  Accessible surface: 558.361  Positive charged surface: 388.245  Negative charged surface: 170.116  Volume: 316
  Hydrophobic surface: 486.442  Hydrophilic surface: 71.919
 
 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


MMs03058505
PUBCHEM-ZINC03726443