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IFLAB-ZINC05181422

 MMsINC code: MMs02077562
Type: Neutral
Formula: C20H20N4O4S
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1N1CCN(CC1)C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C20H20N4O4S/c1-2-28-16-6-3-14(4-7-16)19(25)22-9-11-23(12-10-22)20-21-17-8-5-15(24(26)27)13-18(17)29-20/h3-8,13H,2,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -5.75028  SlogP: 3.5656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464406  Sterimol/B1: 2.70325  Sterimol/B2: 3.98377  Sterimol/B3: 4.00524
  Sterimol/B4: 8.1272  Sterimol/L: 21.1054 
 
 Surface and Volume Properties
  Accessible surface: 677.426  Positive charged surface: 393.262  Negative charged surface: 284.164  Volume: 367.125
  Hydrophobic surface: 497.349  Hydrophilic surface: 180.077
 
 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.