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ENAMINE-ZINC04564818

 MMsINC code: MMs01548375
Type: Neutral
Formula: C19H25N3O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc([N+](=O)[O-])c(OCC(=O)c2cc(n(C)c2C)C)
cc1
InChI:   InChI=1/C19H25N3O6S/c1-6-21(7-2)29(26,27)15-8-9-19(17(11-15)22(24)25)28-12-18(23)16-10-13(3)20(5)14(16)4/h8-11H,6-7,12H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.49 g/mol  logS: -3.85673  SlogP: 3.20154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036343  Sterimol/B1: 2.2023  Sterimol/B2: 4.88565  Sterimol/B3: 5.65122
  Sterimol/B4: 6.3857  Sterimol/L: 18.8602 
 
 Surface and Volume Properties
  Accessible surface: 679.891  Positive charged surface: 398.618  Negative charged surface: 281.273  Volume: 382.375
  Hydrophobic surface: 473.463  Hydrophilic surface: 206.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.