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COMGENEX-ZINC04459343

 MMsINC code: MMs01140436
Type: Ionized
Formula: C19H25N4O3S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)Cc1ccccc1)CC[NH+]1CCOCC1
InChI:   InChI=1/C19H24N4O3S/c24-17(21-19-20-6-13-27-19)15-23(8-7-22-9-11-26-12-10-22)18(25)14-16-4-2-1-3-5-16/h1-6,13H,7-12,14-15H2,(H,20,21,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -3.11927  SlogP: 0.06797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904545  Sterimol/B1: 2.33857  Sterimol/B2: 3.80941  Sterimol/B3: 4.16294
  Sterimol/B4: 11.8512  Sterimol/L: 16.8435 
 
 Surface and Volume Properties
  Accessible surface: 676.565  Positive charged surface: 463.043  Negative charged surface: 213.523  Volume: 374.5
  Hydrophobic surface: 554.295  Hydrophilic surface: 122.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01140435
COMGENEX-ZINC04459343