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PUBCHEM-ZINC00227921

 MMsINC code: MMs02642575
Type: Ionized
Formula: C12H18FN4S+
SMILES:   S=C(Nc1ccc(F)cc1)NN1CC[NH+](CC1)C
InChI:   InChI=1/C12H17FN4S/c1-16-6-8-17(9-7-16)15-12(18)14-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H2,14,15,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.368 g/mol  logS: -2.55345  SlogP: -0.1426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760811  Sterimol/B1: 3.02599  Sterimol/B2: 3.59265  Sterimol/B3: 3.59393
  Sterimol/B4: 7.38899  Sterimol/L: 14.5055 
 
 Surface and Volume Properties
  Accessible surface: 503.226  Positive charged surface: 335.048  Negative charged surface: 168.178  Volume: 259.125
  Hydrophobic surface: 370.659  Hydrophilic surface: 132.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02642574
PUBCHEM-ZINC00227921