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COMGENEX-ZINC06777044

 MMsINC code: MMs01209328
Type: Ionized
Formula: C20H32N3O2S+
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCC[NH+](C)C)C1c1cc(ccc1)C
InChI:   InChI=1/C20H31N3O2S/c1-14(2)11-17(19(25)21-9-10-22(4)5)23-18(24)13-26-20(23)16-8-6-7-15(3)12-16/h6-8,12,14,17,20H,9-11,13H2,1-5H3,(H,21,25)/p+1/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.561 g/mol  logS: -4.52588  SlogP: 1.33992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223863  Sterimol/B1: 2.40886  Sterimol/B2: 2.56229  Sterimol/B3: 7.4498
  Sterimol/B4: 11.0916  Sterimol/L: 14.7564 
 
 Surface and Volume Properties
  Accessible surface: 673.639  Positive charged surface: 490.68  Negative charged surface: 182.96  Volume: 395
  Hydrophobic surface: 491.696  Hydrophilic surface: 181.943
 
 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:


MMs01209327
COMGENEX-ZINC06777044