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PUBCHEM-ZINC02837766

 MMsINC code: MMs02934484
Type: Neutral
Formula: C19H20N2O5S2
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)CSCc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H20N2O5S2/c1-26-19(23)17-14-4-2-3-5-15(14)28-18(17)20-16(22)11-27-10-12-6-8-13(9-7-12)21(24)25/h6-9H,2-5,10-11H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=107.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.51 g/mol  logS: -6.57253  SlogP: 4.45994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295759  Sterimol/B1: 2.01511  Sterimol/B2: 3.29927  Sterimol/B3: 4.08613
  Sterimol/B4: 9.41289  Sterimol/L: 20.8702 
 
 Surface and Volume Properties
  Accessible surface: 695.163  Positive charged surface: 414.329  Negative charged surface: 280.834  Volume: 367.25
  Hydrophobic surface: 509.749  Hydrophilic surface: 185.414
 
 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.