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IFLAB-ZINC04079651

 MMsINC code: MMs02014315
Type: Neutral
Formula: C15H14N4O4S
SMILES:   s1cccc1\C=N\NC(=O)CNC(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C15H14N4O4S/c1-10-4-5-11(7-13(10)19(22)23)15(21)16-9-14(20)18-17-8-12-3-2-6-24-12/h2-8H,9H2,1H3,(H,16,21)(H,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.367 g/mol  logS: -4.46809  SlogP: 1.84482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00348057  Sterimol/B1: 2.40778  Sterimol/B2: 2.5063  Sterimol/B3: 2.63877
  Sterimol/B4: 6.0797  Sterimol/L: 20.8053 
 
 Surface and Volume Properties
  Accessible surface: 605.623  Positive charged surface: 289.2  Negative charged surface: 316.423  Volume: 301
  Hydrophobic surface: 398.616  Hydrophilic surface: 207.007
 
 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.