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IFLAB-ZINC04855287

 MMsINC code: MMs02066952
Type: Neutral
Formula: C17H16N6O3S
SMILES:   S(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1nnc(n1N)Cc1ccccc1
InChI:   InChI=1/C17H16N6O3S/c18-22-15(10-12-4-2-1-3-5-12)20-21-17(22)27-11-16(24)19-13-6-8-14(9-7-13)23(25)26/h1-9H,10-11,18H2,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.42 g/mol  logS: -6.00786  SlogP: 2.22167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426039  Sterimol/B1: 2.33062  Sterimol/B2: 3.39303  Sterimol/B3: 4.67342
  Sterimol/B4: 5.86927  Sterimol/L: 20.8891 
 
 Surface and Volume Properties
  Accessible surface: 635.929  Positive charged surface: 322.105  Negative charged surface: 313.824  Volume: 335.25
  Hydrophobic surface: 391.007  Hydrophilic surface: 244.922
 
 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.