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PUBCHEM-ZINC02019621

 MMsINC code: MMs02855229
Type: Neutral
Formula: C19H22N2OS
SMILES:   S1c2c(N(c3c1cccc3)CC(N(C)C)C)cc(cc2)C(=O)C
InChI:   InChI=1/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -4.27757  SlogP: 4.442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141346  Sterimol/B1: 2.35114  Sterimol/B2: 4.22485  Sterimol/B3: 4.91264
  Sterimol/B4: 7.80019  Sterimol/L: 13.5014 
 
 Surface and Volume Properties
  Accessible surface: 550.686  Positive charged surface: 348.876  Negative charged surface: 201.81  Volume: 325.125
  Hydrophobic surface: 454.365  Hydrophilic surface: 96.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02855230
PUBCHEM-ZINC02019621