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COMGENEX-ZINC04507756

 MMsINC code: MMs01143065
Type: Ionized
Formula: C18H25N4O2S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)CC[NH+](C)C)C
InChI:   InChI=1/C18H24N4O2S/c1-13-5-7-15(8-6-13)17(24)22(10-9-21(3)4)11-16(23)20-18-19-14(2)12-25-18/h5-8,12H,9-11H2,1-4H3,(H,19,20,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -3.55363  SlogP: 0.98534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053584  Sterimol/B1: 2.27452  Sterimol/B2: 3.23832  Sterimol/B3: 3.33553
  Sterimol/B4: 9.54191  Sterimol/L: 17.3003 
 
 Surface and Volume Properties
  Accessible surface: 647.241  Positive charged surface: 448.669  Negative charged surface: 198.572  Volume: 360
  Hydrophobic surface: 505.664  Hydrophilic surface: 141.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01143064
COMGENEX-ZINC04507756