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FDA-ZINC02011568

 MMsINC code: MMs01725744
Type: Tautomer
Formula: C20H22N2S
SMILES:   S1c2c(N(c3c1cccc3)CC1C3CCN(C1)CC3)cccc2
InChI:   InChI=1/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.476 g/mol  logS: -4.49197  SlogP: 4.6311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187183  Sterimol/B1: 2.65907  Sterimol/B2: 3.04525  Sterimol/B3: 5.01223
  Sterimol/B4: 9.16146  Sterimol/L: 12.4341 
 
 Surface and Volume Properties
  Accessible surface: 526.314  Positive charged surface: 345.828  Negative charged surface: 180.486  Volume: 318.25
  Hydrophobic surface: 482.744  Hydrophilic surface: 43.57
 
 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: 0
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Parent related molecule:


MMs01725743
FDA-ZINC02011568