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IFLAB-ZINC00072129

 MMsINC code: MMs01972838
Type: Tautomer
Formula: C20H19N3S
SMILES:   s1cccc1C(Nc1nccc(c1)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C20H19N3S/c1-13-9-10-21-18(12-13)23-20(17-8-5-11-24-17)19-14(2)22-16-7-4-3-6-15(16)19/h3-12,20,22H,1-2H3,(H,21,23)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.459 g/mol  logS: -4.65414  SlogP: 5.53824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254692  Sterimol/B1: 3.90577  Sterimol/B2: 4.30789  Sterimol/B3: 5.942
  Sterimol/B4: 6.89027  Sterimol/L: 14.872 
 
 Surface and Volume Properties
  Accessible surface: 582.201  Positive charged surface: 334.996  Negative charged surface: 243.9  Volume: 330.25
  Hydrophobic surface: 525.75  Hydrophilic surface: 56.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01972837
IFLAB-ZINC00072129