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CHEMBRIDGE-ZINC01148425

 MMsINC code: MMs00671875
Type: Neutral
Formula: C18H14N4O4S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C18H14N4O4S/c23-16(10-12-4-6-15(7-5-12)22(25)26)20-14-3-1-2-13(11-14)17(24)21-18-19-8-9-27-18/h1-9,11H,10H2,(H,20,23)(H,19,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.4 g/mol  logS: -5.64793  SlogP: 3.48477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430705  Sterimol/B1: 2.52707  Sterimol/B2: 3.11754  Sterimol/B3: 4.22309
  Sterimol/B4: 9.78048  Sterimol/L: 17.5682 
 
 Surface and Volume Properties
  Accessible surface: 626.854  Positive charged surface: 317.335  Negative charged surface: 309.519  Volume: 328.125
  Hydrophobic surface: 436.722  Hydrophilic surface: 190.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.