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PUBCHEM-ZINC04688172

 MMsINC code: MMs03156694
Type: Neutral
Formula: C14H20N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(NCC=C)c([N+](=O)[O-])cc1)C
InChI:   InChI=1/C14H20N4O4S/c1-3-6-15-13-11-12(4-5-14(13)18(19)20)16-7-9-17(10-8-16)23(2,21)22/h3-5,11,15H,1,6-10H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.404 g/mol  logS: -2.42809  SlogP: 1.2743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397083  Sterimol/B1: 3.02375  Sterimol/B2: 3.92968  Sterimol/B3: 4.07501
  Sterimol/B4: 6.83255  Sterimol/L: 16.2625 
 
 Surface and Volume Properties
  Accessible surface: 569.001  Positive charged surface: 326.178  Negative charged surface: 242.823  Volume: 300.25
  Hydrophobic surface: 352.94  Hydrophilic surface: 216.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.