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PUBCHEM-ZINC04740971

 MMsINC code: MMs03164704
Type: Neutral
Formula: C14H22N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(NC(C)C)c([N+](=O)[O-])cc1)C
InChI:   InChI=1/C14H22N4O4S/c1-11(2)15-13-10-12(4-5-14(13)18(19)20)16-6-8-17(9-7-16)23(3,21)22/h4-5,10-11,15H,6-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.42 g/mol  logS: -2.58628  SlogP: 1.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614999  Sterimol/B1: 2.02532  Sterimol/B2: 2.95172  Sterimol/B3: 5.34282
  Sterimol/B4: 7.37771  Sterimol/L: 15.841 
 
 Surface and Volume Properties
  Accessible surface: 566.592  Positive charged surface: 339.771  Negative charged surface: 226.821  Volume: 304.625
  Hydrophobic surface: 372.126  Hydrophilic surface: 194.466
 
 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.