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AURORAFEINCHEMIE-ZINC04029137

 MMsINC code: MMs00463285
Type: Tautomer
Formula: C19H24N2S
SMILES:   S(CC1C2N(CCC1)CCCC2)c1c2ncccc2ccc1
InChI:   InChI=1/C19H24N2S/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.481 g/mol  logS: -4.27557  SlogP: 4.5914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938162  Sterimol/B1: 2.39833  Sterimol/B2: 3.06553  Sterimol/B3: 5.00241
  Sterimol/B4: 6.83022  Sterimol/L: 15.73 
 
 Surface and Volume Properties
  Accessible surface: 551.918  Positive charged surface: 394.771  Negative charged surface: 151.612  Volume: 317.375
  Hydrophobic surface: 514.831  Hydrophilic surface: 37.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00463284
AURORAFEINCHEMIE-ZINC04029137