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MAYBRIDGE-ZINC01043215

 MMsINC code: MMs02155037
Type: Neutral
Formula: C22H18N4O5S
SMILES:   S(=O)(=O)(NNC(=O)c1[nH]c2c(cc([N+](=O)[O-])cc2)c1-c1ccccc1)c
1ccc(cc1)C
InChI:   InChI=1/C22H18N4O5S/c1-14-7-10-17(11-8-14)32(30,31)25-24-22(27)21-20(15-5-3-2-4-6-15)18-13-16(26(28)29)9-12-19(18)23-21/h2-13,23,25H,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.475 g/mol  logS: -7.69124  SlogP: 3.67482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437024  Sterimol/B1: 3.36594  Sterimol/B2: 3.91798  Sterimol/B3: 4.99873
  Sterimol/B4: 7.85953  Sterimol/L: 17.5259 
 
 Surface and Volume Properties
  Accessible surface: 707.825  Positive charged surface: 323.353  Negative charged surface: 379.898  Volume: 391
  Hydrophobic surface: 490.743  Hydrophilic surface: 217.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.