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COMGENEX-ZINC06838351

 MMsINC code: MMs01216396
Type: Ionized
Formula: C22H34N3O2S+
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1C1CCCCC1)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C22H33N3O2S/c1-16-9-11-17(12-10-16)21(27)25-19(20(26)23-13-14-24(2)3)15-28-22(25)18-7-5-4-6-8-18/h9-12,18-19,22H,4-8,13-15H2,1-3H3,(H,23,26)/p+1/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.599 g/mol  logS: -5.14083  SlogP: 1.71972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075459  Sterimol/B1: 2.2949  Sterimol/B2: 3.60486  Sterimol/B3: 4.48695
  Sterimol/B4: 10.6026  Sterimol/L: 17.7209 
 
 Surface and Volume Properties
  Accessible surface: 697.668  Positive charged surface: 537.467  Negative charged surface: 160.201  Volume: 415.75
  Hydrophobic surface: 557.246  Hydrophilic surface: 140.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01216395
COMGENEX-ZINC06838351