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ENAMINE-ZINC06623527

 MMsINC code: MMs01687182
Type: Neutral
Formula: C13H20N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc([N+](=O)[O-])c(NCC)cc1
InChI:   InChI=1/C13H20N4O4S/c1-3-14-12-5-4-11(10-13(12)17(18)19)22(20,21)16-8-6-15(2)7-9-16/h4-5,10,14H,3,6-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.393 g/mol  logS: -2.25907  SlogP: 0.9627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666897  Sterimol/B1: 2.51718  Sterimol/B2: 2.93429  Sterimol/B3: 5.39792
  Sterimol/B4: 6.38434  Sterimol/L: 16.5583 
 
 Surface and Volume Properties
  Accessible surface: 545.908  Positive charged surface: 363.58  Negative charged surface: 182.328  Volume: 288.375
  Hydrophobic surface: 380.657  Hydrophilic surface: 165.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01687183
ENAMINE-ZINC06623527