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PUBCHEM-ZINC05138699

 MMsINC code: MMs03210694
Type: Ionized
Formula: C19H23N2OS+
SMILES:   S1c2c(N(c3c1cccc3)CC([NH2+]C)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/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -4.324  SlogP: 3.4637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175753  Sterimol/B1: 3.05513  Sterimol/B2: 4.81574  Sterimol/B3: 5.52397
  Sterimol/B4: 6.01675  Sterimol/L: 15.7249 
 
 Surface and Volume Properties
  Accessible surface: 573.637  Positive charged surface: 379.504  Negative charged surface: 194.133  Volume: 333.375
  Hydrophobic surface: 435.6  Hydrophilic surface: 138.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03210693
PUBCHEM-ZINC05138699