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ASINEX-ZINC04966521

 MMsINC code: MMs00415273
Type: Ionized
Formula: C14H21N4OS+
SMILES:   S(C)c1nnc(n1CC[NH+](C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C14H20N4OS/c1-17(2)9-10-18-13(15-16-14(18)20-4)11-5-7-12(19-3)8-6-11/h5-8H,9-10H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.415 g/mol  logS: -4.11007  SlogP: 1.0865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11259  Sterimol/B1: 2.26615  Sterimol/B2: 2.50274  Sterimol/B3: 5.17036
  Sterimol/B4: 8.95918  Sterimol/L: 15.889 
 
 Surface and Volume Properties
  Accessible surface: 557.523  Positive charged surface: 409.406  Negative charged surface: 148.117  Volume: 294.25
  Hydrophobic surface: 418.281  Hydrophilic surface: 139.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00415272
ASINEX-ZINC04966521