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IBS-ZINC01243088

 MMsINC code: MMs01763350
Type: Neutral
Formula: C20H17NO5S2
SMILES:   S1\C(=C/c2cc(OCC)c(O)cc2)\C(=O)N(C(C(O)=O)c2ccccc2)C1=S
InChI:   InChI=1/C20H17NO5S2/c1-2-26-15-10-12(8-9-14(15)22)11-16-18(23)21(20(27)28-16)17(19(24)25)13-6-4-3-5-7-13/h3-11,17,22H,2H2,1H3,(H,24,25)/b16-11-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -6.01733  SlogP: 3.9135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655152  Sterimol/B1: 2.49034  Sterimol/B2: 4.17421  Sterimol/B3: 4.39521
  Sterimol/B4: 8.06479  Sterimol/L: 18.0178 
 
 Surface and Volume Properties
  Accessible surface: 656.869  Positive charged surface: 340.005  Negative charged surface: 316.864  Volume: 357.75
  Hydrophobic surface: 388.765  Hydrophilic surface: 268.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01763351
IBS-ZINC01243088