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ENAMINE-ZINC03886886

 MMsINC code: MMs01528183
Type: Neutral
Formula: C14H20N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc([N+](=O)[O-])c(N2CCNCC2)cc1
InChI:   InChI=1/C14H20N4O5S/c19-18(20)14-11-12(24(21,22)17-7-9-23-10-8-17)1-2-13(14)16-5-3-15-4-6-16/h1-2,11,15H,3-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.403 g/mol  logS: -2.22334  SlogP: 0.0253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854637  Sterimol/B1: 3.06341  Sterimol/B2: 3.10653  Sterimol/B3: 5.04086
  Sterimol/B4: 6.42496  Sterimol/L: 15.4288 
 
 Surface and Volume Properties
  Accessible surface: 551.539  Positive charged surface: 388.949  Negative charged surface: 162.59  Volume: 301.75
  Hydrophobic surface: 378.049  Hydrophilic surface: 173.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01528184
ENAMINE-ZINC03886886