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FDA-ZINC00896683

 MMsINC code: MMs01725303
Type: Tautomer
Formula: C18H20N2S
SMILES:   S1c2c(N(c3c1cccc3)CC1CCN(C1)C)cccc2
InChI:   InChI=1/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -4.06503  SlogP: 4.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168849  Sterimol/B1: 2.34212  Sterimol/B2: 4.74703  Sterimol/B3: 4.89473
  Sterimol/B4: 6.89854  Sterimol/L: 13.5116 
 
 Surface and Volume Properties
  Accessible surface: 518.74  Positive charged surface: 346.121  Negative charged surface: 172.619  Volume: 296.875
  Hydrophobic surface: 474.808  Hydrophilic surface: 43.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01725302
FDA-ZINC00896683