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COMGENEX-ZINC06687930

 MMsINC code: MMs01182549
Type: Ionized
Formula: C16H25N2O2S+
SMILES:   S1C(C)C(=O)N(CC[NH2+]C(C)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C16H24N2O2S/c1-11(2)17-9-10-18-15(19)12(3)21-16(18)13-5-7-14(20-4)8-6-13/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)=48.3529 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: 0.0938144  Sterimol/B1: 2.21181  Sterimol/B2: 2.78034  Sterimol/B3: 5.04032
  Sterimol/B4: 8.48748  Sterimol/L: 16.4584 
 
 Surface and Volume Properties
  Accessible surface: 587.159  Positive charged surface: 411.565  Negative charged surface: 175.593  Volume: 316.5
  Hydrophobic surface: 428.895  Hydrophilic surface: 158.264
 
 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:


MMs01182548
COMGENEX-ZINC06687930