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ASINEX-ZINC00841484

 MMsINC code: MMs00188073
Type: Neutral
Formula: C22H17N3O3S
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3cc([N+](=O)[O-])c(cc3)C)c(cc1)C)cccc2
InChI:   InChI=1/C22H17N3O3S/c1-13-7-10-16(22-24-17-5-3-4-6-20(17)29-22)11-18(13)23-21(26)15-9-8-14(2)19(12-15)25(27)28/h3-12H,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=123.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.462 g/mol  logS: -7.83681  SlogP: 5.74064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119336  Sterimol/B1: 2.32184  Sterimol/B2: 3.06825  Sterimol/B3: 3.1804
  Sterimol/B4: 9.88745  Sterimol/L: 19.4882 
 
 Surface and Volume Properties
  Accessible surface: 650.215  Positive charged surface: 317.272  Negative charged surface: 332.943  Volume: 362.625
  Hydrophobic surface: 527.788  Hydrophilic surface: 122.427
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.