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PUBCHEM-ZINC03023972

 MMsINC code: MMs02981675
Type: Neutral
Formula: C15H20N2O7S
SMILES:   S(=O)(=O)(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(=O)NC(CC)C
InChI:   InChI=1/C15H20N2O7S/c1-4-10(3)16-15(19)11-6-7-13(12(8-11)17(20)21)25(22,23)9-14(18)24-5-2/h6-8,10H,4-5,9H2,1-3H3,(H,16,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=68.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.398 g/mol  logS: -4.0535  SlogP: 1.4599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0515226  Sterimol/B1: 2.88329  Sterimol/B2: 4.07763  Sterimol/B3: 4.33415
  Sterimol/B4: 5.65333  Sterimol/L: 19.6049 
 
 Surface and Volume Properties
  Accessible surface: 618.448  Positive charged surface: 349.365  Negative charged surface: 269.083  Volume: 321.125
  Hydrophobic surface: 373.856  Hydrophilic surface: 244.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.