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CHEMBRIDGE-ZINC04813916

 MMsINC code: MMs00790328
Type: Neutral
Formula: C15H11N3O4S2
SMILES:   s1c2c(nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1O)cccc2
InChI:   InChI=1/C15H11N3O4S2/c19-12-7-9(18(21)22)5-6-10(12)16-14(20)8-23-15-17-11-3-1-2-4-13(11)24-15/h1-7,19H,8H2,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.402 g/mol  logS: -6.11784  SlogP: 3.6409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00890648  Sterimol/B1: 2.32161  Sterimol/B2: 2.88828  Sterimol/B3: 3.31452
  Sterimol/B4: 4.80588  Sterimol/L: 20.2116 
 
 Surface and Volume Properties
  Accessible surface: 581.503  Positive charged surface: 262.436  Negative charged surface: 319.067  Volume: 293.875
  Hydrophobic surface: 342.295  Hydrophilic surface: 239.208
 
 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.