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FDA-ZINC03831296

 MMsINC code: MMs01727209
Type: Tautomer
Formula: C19H26N2S
SMILES:   S(CC1CC2C(N(C1)CCC)Cc1c3c2cccc3[nH]c1)C
InChI:   InChI=1/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.497 g/mol  logS: -3.61393  SlogP: 4.27107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130719  Sterimol/B1: 2.12631  Sterimol/B2: 3.54818  Sterimol/B3: 4.30616
  Sterimol/B4: 8.6951  Sterimol/L: 14.2516 
 
 Surface and Volume Properties
  Accessible surface: 555.737  Positive charged surface: 380.681  Negative charged surface: 170.196  Volume: 321.375
  Hydrophobic surface: 456.607  Hydrophilic surface: 99.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01727208
FDA-ZINC03831296