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CHEMBLOCK-ZINC01056204

 MMsINC code: MMs00511253
Type: Neutral
Formula: C18H14N4O3S
SMILES:   s1cccc1C=1CC(C(n2nc([N+](=O)[O-])nc2)C(=O)C=1)c1ccccc1
InChI:   InChI=1/C18H14N4O3S/c23-15-10-13(16-7-4-8-26-16)9-14(12-5-2-1-3-6-12)17(15)21-11-19-18(20-21)22(24)25/h1-8,10-11,14,17H,9H2/t14-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.401 g/mol  logS: -5.42538  SlogP: 3.7246  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100261  Sterimol/B1: 2.26397  Sterimol/B2: 3.57612  Sterimol/B3: 3.65807
  Sterimol/B4: 8.12279  Sterimol/L: 16.2283 
 
 Surface and Volume Properties
  Accessible surface: 577.671  Positive charged surface: 261.456  Negative charged surface: 316.215  Volume: 319.625
  Hydrophobic surface: 417.309  Hydrophilic surface: 160.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.