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PUBCHEM-ZINC01927317

 MMsINC code: MMs02831010
Type: Neutral
Formula: C18H20N2O5S
SMILES:   s1cc(-c2cc([N+](=O)[O-])ccc2)c(C(OCC)=O)c1NC(=O)CC(C)C
InChI:   InChI=1/C18H20N2O5S/c1-4-25-18(22)16-14(12-6-5-7-13(9-12)20(23)24)10-26-17(16)19-15(21)8-11(2)3/h5-7,9-11H,4,8H2,1-3H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=89.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -6.7171  SlogP: 4.4846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714507  Sterimol/B1: 2.5282  Sterimol/B2: 2.8364  Sterimol/B3: 5.27434
  Sterimol/B4: 9.0366  Sterimol/L: 18.3449 
 
 Surface and Volume Properties
  Accessible surface: 637.842  Positive charged surface: 348.403  Negative charged surface: 289.438  Volume: 339.75
  Hydrophobic surface: 442.129  Hydrophilic surface: 195.713
 
 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.