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ENAMINE-ZINC06122994

 MMsINC code: MMs01658648
Type: Ionized
Formula: C17H22N3O4S-
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2nc(n(c2cc1)CCC)CCC(=O)[O-]
InChI:   InChI=1/C17H23N3O4S/c1-2-9-20-15-6-5-13(25(23,24)19-10-3-4-11-19)12-14(15)18-16(20)7-8-17(21)22/h5-6,12H,2-4,7-11H2,1H3,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.77191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.446 g/mol  logS: -2.69857  SlogP: 1.17967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885205  Sterimol/B1: 2.16626  Sterimol/B2: 3.53405  Sterimol/B3: 5.06474
  Sterimol/B4: 7.8114  Sterimol/L: 16.2548 
 
 Surface and Volume Properties
  Accessible surface: 599.457  Positive charged surface: 370.07  Negative charged surface: 229.387  Volume: 332
  Hydrophobic surface: 391.511  Hydrophilic surface: 207.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01658647
ENAMINE-ZINC06122994