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COMGENEX-ZINC04733352

 MMsINC code: MMs01156099
Type: Ionized
Formula: C21H31FN5OS+
SMILES:   s1nc(nc1N1CC[NH+](CC1)CCNC(=O)CC(C)(C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C21H30FN5OS/c1-21(2,3)15-19(28)23-8-9-26-10-12-27(13-11-26)20-24-18(25-29-20)14-16-4-6-17(22)7-5-16/h4-7H,8-15H2,1-3H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.577 g/mol  logS: -5.12993  SlogP: 1.52527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340801  Sterimol/B1: 3.07717  Sterimol/B2: 3.36316  Sterimol/B3: 4.1507
  Sterimol/B4: 6.69624  Sterimol/L: 22.8668 
 
 Surface and Volume Properties
  Accessible surface: 739.707  Positive charged surface: 552.766  Negative charged surface: 186.942  Volume: 417
  Hydrophobic surface: 591.255  Hydrophilic surface: 148.452
 
 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:


MMs01156098
COMGENEX-ZINC04733352