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CHEMBRIDGE-ZINC02307211

 MMsINC code: MMs00706766
Type: Neutral
Formula: C19H16N2O5S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCCC(=O)Nc2cc(O)c(cc2)C(O)=O)C1=S
InChI:   InChI=1/C19H16N2O5S3/c22-14-9-11(5-6-13(14)18(25)26)20-16(23)4-1-7-21-17(24)15(29-19(21)27)10-12-3-2-8-28-12/h2-3,5-6,8-10,22H,1,4,7H2,(H,20,23)(H,25,26)/b15-10+

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Potential Energy
Epot(MMFF94)=94.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.544 g/mol  logS: -5.73219  SlogP: 3.772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693312  Sterimol/B1: 2.71779  Sterimol/B2: 3.66905  Sterimol/B3: 4.5996
  Sterimol/B4: 9.89326  Sterimol/L: 19.461 
 
 Surface and Volume Properties
  Accessible surface: 693.187  Positive charged surface: 344.673  Negative charged surface: 348.514  Volume: 373.5
  Hydrophobic surface: 387.013  Hydrophilic surface: 306.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00706767
CHEMBRIDGE-ZINC02307211