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PUBCHEM-ZINC06575517

 MMsINC code: MMs03805057
Type: Neutral
Formula: C15H13N3O4S
SMILES:   S(C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N)c1ccccc1
InChI:   InChI=1/C15H13N3O4S/c16-13(19)15(23-12-4-2-1-3-5-12)17-14(20)10-6-8-11(9-7-10)18(21)22/h1-9,15H,(H2,16,19)(H,17,20)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -5.29627  SlogP: 1.9283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621309  Sterimol/B1: 2.78121  Sterimol/B2: 3.96687  Sterimol/B3: 4.23281
  Sterimol/B4: 6.293  Sterimol/L: 17.7374 
 
 Surface and Volume Properties
  Accessible surface: 554.178  Positive charged surface: 236.593  Negative charged surface: 317.585  Volume: 286.125
  Hydrophobic surface: 319.771  Hydrophilic surface: 234.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.