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ENAMINE-ZINC06851029

 MMsINC code: MMs01706116
Type: Ionized
Formula: C19H27N2OS+
SMILES:   s1ccc(-c2ccccc2)c1C(=O)NCC[NH+](C(C)C)C(C)C
InChI:   InChI=1/C19H26N2OS/c1-14(2)21(15(3)4)12-11-20-19(22)18-17(10-13-23-18)16-8-6-5-7-9-16/h5-10,13-15H,11-12H2,1-4H3,(H,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.504 g/mol  logS: -4.9464  SlogP: 2.8466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125035  Sterimol/B1: 2.12304  Sterimol/B2: 4.31182  Sterimol/B3: 6.15593
  Sterimol/B4: 6.86551  Sterimol/L: 14.3763 
 
 Surface and Volume Properties
  Accessible surface: 621.168  Positive charged surface: 389.386  Negative charged surface: 231.782  Volume: 351.125
  Hydrophobic surface: 520.422  Hydrophilic surface: 100.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01706115
ENAMINE-ZINC06851029