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PUBCHEM-ZINC02868344

 MMsINC code: MMs02947470
Type: Neutral
Formula: C20H16N2O5S2
SMILES:   s1cccc1C(=O)NCC(OCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)=O
InChI:   InChI=1/C20H16N2O5S2/c23-19(12-21-20(24)18-2-1-11-28-18)27-13-14-3-7-16(8-4-14)29-17-9-5-15(6-10-17)22(25)26/h1-11H,12-13H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=86.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.489 g/mol  logS: -7.14924  SlogP: 4.5471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0365431  Sterimol/B1: 3.5229  Sterimol/B2: 3.86248  Sterimol/B3: 4.62378
  Sterimol/B4: 6.51745  Sterimol/L: 21.9075 
 
 Surface and Volume Properties
  Accessible surface: 714.182  Positive charged surface: 316.903  Negative charged surface: 397.279  Volume: 370.375
  Hydrophobic surface: 496.55  Hydrophilic surface: 217.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.