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NCID-ZINC01567909

 MMsINC code: MMs02228857
Type: Ionized
Formula: C13H18N3OS+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+](C)C
InChI:   InChI=1/C13H17N3OS/c1-16(2)7-10-14-12(17)11-8-5-3-4-6-9(8)18-13(11)15-10/h3-7H2,1-2H3,(H,14,15,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.373 g/mol  logS: -3.11877  SlogP: 0.54474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528143  Sterimol/B1: 2.57225  Sterimol/B2: 3.4949  Sterimol/B3: 4.0608
  Sterimol/B4: 5.40426  Sterimol/L: 14.8454 
 
 Surface and Volume Properties
  Accessible surface: 490.033  Positive charged surface: 380.604  Negative charged surface: 109.429  Volume: 253.375
  Hydrophobic surface: 359.141  Hydrophilic surface: 130.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02228856
NCID-ZINC01567909