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COMGENEX-ZINC06870600

 MMsINC code: MMs01218429
Type: Ionized
Formula: C18H28N3O4S+
SMILES:   S1C(C)C(=O)N(CC(=O)NCC[NH+](C)C)C1c1cc(OC)ccc1OC
InChI:   InChI=1/C18H27N3O4S/c1-12-17(23)21(11-16(22)19-8-9-20(2)3)18(26-12)14-10-13(24-4)6-7-15(14)25-5/h6-7,10,12,18H,8-9,11H2,1-5H3,(H,19,22)/p+1/t12-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.505 g/mol  logS: -2.92051  SlogP: 0.0225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166333  Sterimol/B1: 2.13118  Sterimol/B2: 4.06752  Sterimol/B3: 7.30247
  Sterimol/B4: 8.97498  Sterimol/L: 17.6982 
 
 Surface and Volume Properties
  Accessible surface: 678.208  Positive charged surface: 539.705  Negative charged surface: 138.502  Volume: 373
  Hydrophobic surface: 496.177  Hydrophilic surface: 182.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01218428
COMGENEX-ZINC06870600