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COMGENEX-ZINC06687762

 MMsINC code: MMs01182209
Type: Ionized
Formula: C16H25N2O2S+
SMILES:   S1C(C)C(=O)N(CC[NH2+]C(C)C)C1c1ccccc1OC
InChI:   InChI=1/C16H24N2O2S/c1-11(2)17-9-10-18-15(19)12(3)21-16(18)13-7-5-6-8-14(13)20-4/h5-8,11-12,16-17H,9-10H2,1-4H3/p+1/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.454 g/mol  logS: -3.22103  SlogP: 1.725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153244  Sterimol/B1: 2.32062  Sterimol/B2: 4.17666  Sterimol/B3: 4.86507
  Sterimol/B4: 9.57748  Sterimol/L: 13.841 
 
 Surface and Volume Properties
  Accessible surface: 587.634  Positive charged surface: 411.947  Negative charged surface: 175.687  Volume: 314.875
  Hydrophobic surface: 436.1  Hydrophilic surface: 151.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01182208
COMGENEX-ZINC06687762