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ENAMINE-ZINC03167507

 MMsINC code: MMs01293120
Type: Tautomer
Formula: C11H19N4S+
SMILES:   s1cc(nc1\N=C/N1CC[NH+](CC1)CC)C
InChI:   InChI=1/C11H18N4S/c1-3-14-4-6-15(7-5-14)9-12-11-13-10(2)8-16-11/h8-9H,3-7H2,1-2H3/p+1/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.367 g/mol  logS: -1.60634  SlogP: 0.33172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122857  Sterimol/B1: 2.26435  Sterimol/B2: 3.10275  Sterimol/B3: 3.68924
  Sterimol/B4: 7.5031  Sterimol/L: 11.8288 
 
 Surface and Volume Properties
  Accessible surface: 456.187  Positive charged surface: 327.099  Negative charged surface: 129.088  Volume: 242.625
  Hydrophobic surface: 353.558  Hydrophilic surface: 102.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01293119
ENAMINE-ZINC03167507