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OTAVA-ZINC01208880

 MMsINC code: MMs02559401
Type: Neutral
Formula: C16H11NO4S2
SMILES:   S1\C(=C\c2cc(O)c(O)cc2)\C(=O)N(c2ccc(O)cc2)C1=S
InChI:   InChI=1/C16H11NO4S2/c18-11-4-2-10(3-5-11)17-15(21)14(23-16(17)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-20H/b14-8-

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Potential Energy
Epot(MMFF94)=106.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -4.97596  SlogP: 3.2092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474052  Sterimol/B1: 2.50198  Sterimol/B2: 4.13888  Sterimol/B3: 5.00988
  Sterimol/B4: 5.06374  Sterimol/L: 17.6085 
 
 Surface and Volume Properties
  Accessible surface: 548.369  Positive charged surface: 269.381  Negative charged surface: 278.988  Volume: 287.875
  Hydrophobic surface: 276.748  Hydrophilic surface: 271.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.