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PUBCHEM-ZINC05138699

 MMsINC code: MMs03210693
Type: Neutral
Formula: C19H22N2OS
SMILES:   S1c2c(N(c3c1cccc3)CC(NC)C)cc(cc2)C(=O)CC
InChI:   InChI=1/C19H22N2OS/c1-4-17(22)14-9-10-19-16(11-14)21(12-13(2)20-3)15-7-5-6-8-18(15)23-19/h5-11,13,20H,4,12H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -4.34839  SlogP: 4.4899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140205  Sterimol/B1: 3.19246  Sterimol/B2: 4.93383  Sterimol/B3: 5.24056
  Sterimol/B4: 5.55653  Sterimol/L: 15.6923 
 
 Surface and Volume Properties
  Accessible surface: 573.526  Positive charged surface: 371.787  Negative charged surface: 201.739  Volume: 325.875
  Hydrophobic surface: 449.746  Hydrophilic surface: 123.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03210694
PUBCHEM-ZINC05138699