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FDA-ZINC00000808

 MMsINC code: MMs01724824
Type: Tautomer
Formula: C18H22N2S
SMILES:   S1c2c(N(c3c1cccc3)CC(CN(C)C)C)cccc2
InChI:   InChI=1/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.454 g/mol  logS: -4.04163  SlogP: 4.487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140424  Sterimol/B1: 2.73277  Sterimol/B2: 4.12322  Sterimol/B3: 4.31519
  Sterimol/B4: 8.17404  Sterimol/L: 13.2858 
 
 Surface and Volume Properties
  Accessible surface: 534.204  Positive charged surface: 360.177  Negative charged surface: 174.026  Volume: 307
  Hydrophobic surface: 477.482  Hydrophilic surface: 56.722
 
 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:


MMs01724823
FDA-ZINC00000808