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COMGENEX-ZINC06688265

 MMsINC code: MMs01183163
Type: Neutral
Formula: C16H25N2O3S+
SMILES:   S1C(CC)C(=O)N(CC[NH2+]C)C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C16H24N2O3S/c1-5-14-15(19)18(9-8-17-2)16(22-14)11-6-7-12(20-3)13(10-11)21-4/h6-7,10,14,16-17H,5,8-9H2,1-4H3/p+1/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.453 g/mol  logS: -2.81876  SlogP: 1.3451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215526  Sterimol/B1: 2.16739  Sterimol/B2: 4.02618  Sterimol/B3: 5.40181
  Sterimol/B4: 9.57299  Sterimol/L: 15.2363 
 
 Surface and Volume Properties
  Accessible surface: 604.267  Positive charged surface: 483.613  Negative charged surface: 120.654  Volume: 323.5
  Hydrophobic surface: 444.774  Hydrophilic surface: 159.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01183164
COMGENEX-ZINC06688265