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COMGENEX-ZINC06727667

 MMsINC code: MMs01195860
Type: Ionized
Formula: C15H23N2O2S+
SMILES:   S1C(CC)C(=O)N(CC[NH2+]C)C1c1ccccc1OC
InChI:   InChI=1/C15H22N2O2S/c1-4-13-14(18)17(10-9-16-2)15(20-13)11-7-5-6-8-12(11)19-3/h5-8,13,15-16H,4,9-10H2,1-3H3/p+1/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.427 g/mol  logS: -2.76838  SlogP: 1.3365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259081  Sterimol/B1: 2.05001  Sterimol/B2: 3.98679  Sterimol/B3: 5.64512
  Sterimol/B4: 11.1556  Sterimol/L: 12.4963 
 
 Surface and Volume Properties
  Accessible surface: 566.587  Positive charged surface: 429.877  Negative charged surface: 136.71  Volume: 298.375
  Hydrophobic surface: 421.248  Hydrophilic surface: 145.339
 
 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:


MMs01195859
COMGENEX-ZINC06727667