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NIH-ZINC00251606

 MMsINC code: MMs02520826
Type: Ionized
Formula: C16H28N3OS+
SMILES:   s1cccc1C([NH+]1CCN(CC1)C)C(NC(=O)CCC)C
InChI:   InChI=1/C16H27N3OS/c1-4-6-15(20)17-13(2)16(14-7-5-12-21-14)19-10-8-18(3)9-11-19/h5,7,12-13,16H,4,6,8-11H2,1-3H3,(H,17,20)/p+1/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.486 g/mol  logS: -2.30947  SlogP: 1.0198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330484  Sterimol/B1: 2.47401  Sterimol/B2: 4.11119  Sterimol/B3: 5.36824
  Sterimol/B4: 9.57042  Sterimol/L: 12.7074 
 
 Surface and Volume Properties
  Accessible surface: 572.835  Positive charged surface: 449.387  Negative charged surface: 123.448  Volume: 325.25
  Hydrophobic surface: 502.072  Hydrophilic surface: 70.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02520825
NIH-ZINC00251606