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COMGENEX-ZINC06801517

 MMsINC code: MMs01210874
Type: Ionized
Formula: C17H21N4OS+
SMILES:   s1c2n(nc(c2cc1C(=O)NCC[NH3+])C(C)C)-c1ccccc1
InChI:   InChI=1/C17H20N4OS/c1-11(2)15-13-10-14(16(22)19-9-8-18)23-17(13)21(20-15)12-6-4-3-5-7-12/h3-7,10-11H,8-9,18H2,1-2H3,(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -4.48667  SlogP: 2.1821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416839  Sterimol/B1: 2.44798  Sterimol/B2: 2.55231  Sterimol/B3: 4.821
  Sterimol/B4: 10.0834  Sterimol/L: 16.6347 
 
 Surface and Volume Properties
  Accessible surface: 609.857  Positive charged surface: 392.784  Negative charged surface: 212.887  Volume: 319.5
  Hydrophobic surface: 441.399  Hydrophilic surface: 168.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01210873
COMGENEX-ZINC06801517