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FDA-ZINC03831296

 MMsINC code: MMs01727208
Type: Neutral
Formula: C19H27N2S+
SMILES:   S(CC1CC2C([NH+](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/p+1/t13-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.505 g/mol  logS: -3.58954  SlogP: 2.85397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11743  Sterimol/B1: 2.0554  Sterimol/B2: 3.81498  Sterimol/B3: 4.00001
  Sterimol/B4: 9.31451  Sterimol/L: 14.271 
 
 Surface and Volume Properties
  Accessible surface: 572.855  Positive charged surface: 393.371  Negative charged surface: 175.402  Volume: 331.375
  Hydrophobic surface: 459.504  Hydrophilic surface: 113.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01727209
FDA-ZINC03831296