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ENAMINE-ZINC03311519

 MMsINC code: MMs01364189
Type: Ionized
Formula: C15H20N3OS+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCCC1
InChI:   InChI=1/C15H19N3OS/c19-14-13-10-5-1-2-6-11(10)20-15(13)17-12(16-14)9-18-7-3-4-8-18/h1-9H2,(H,16,17,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.411 g/mol  logS: -3.67115  SlogP: 1.07894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544066  Sterimol/B1: 3.44856  Sterimol/B2: 3.5579  Sterimol/B3: 4.22905
  Sterimol/B4: 4.73103  Sterimol/L: 15.909 
 
 Surface and Volume Properties
  Accessible surface: 520.095  Positive charged surface: 395.058  Negative charged surface: 125.036  Volume: 276.75
  Hydrophobic surface: 417.734  Hydrophilic surface: 102.361
 
 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:


MMs01364188
ENAMINE-ZINC03311519