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CHEMBRIDGE-ZINC02833352

 MMsINC code: MMs00722316
Type: Neutral
Formula: C18H12N2O5S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(cc2)C)\C(=O)N(c2cc(ccc2)C(O)=O)C
1=S
InChI:   InChI=1/C18H12N2O5S2/c1-10-5-6-11(7-14(10)20(24)25)8-15-16(21)19(18(26)27-15)13-4-2-3-12(9-13)17(22)23/h2-9H,1H3,(H,22,23)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.435 g/mol  logS: -6.98191  SlogP: 4.00722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125304  Sterimol/B1: 2.23776  Sterimol/B2: 3.73515  Sterimol/B3: 5.12213
  Sterimol/B4: 8.41457  Sterimol/L: 15.9417 
 
 Surface and Volume Properties
  Accessible surface: 610.866  Positive charged surface: 256.149  Negative charged surface: 354.717  Volume: 331.875
  Hydrophobic surface: 313.805  Hydrophilic surface: 297.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00722317
CHEMBRIDGE-ZINC02833352