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ENAMINE-ZINC06588032

 MMsINC code: MMs01679376
Type: Ionized
Formula: C18H27N4O2S+
SMILES:   s1c2c(nc1C[NH+]1CCN(CC1)CC(=O)NCCCOC)cccc2
InChI:   InChI=1/C18H26N4O2S/c1-24-12-4-7-19-17(23)13-21-8-10-22(11-9-21)14-18-20-15-5-2-3-6-16(15)25-18/h2-3,5-6H,4,7-14H2,1H3,(H,19,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.506 g/mol  logS: -2.31258  SlogP: 0.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344808  Sterimol/B1: 3.31073  Sterimol/B2: 3.55351  Sterimol/B3: 3.69087
  Sterimol/B4: 7.59112  Sterimol/L: 20.957 
 
 Surface and Volume Properties
  Accessible surface: 687.886  Positive charged surface: 522.361  Negative charged surface: 165.525  Volume: 362.25
  Hydrophobic surface: 594.231  Hydrophilic surface: 93.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01679375
ENAMINE-ZINC06588032