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PUBCHEM-ZINC01180461

 MMsINC code: MMs02784099
Type: Neutral
Formula: C16H11NO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2C)C(O)=O)\C(=O)NC1=S
InChI:   InChI=1/C16H11NO4S2/c1-8-6-9(15(19)20)2-4-11(8)12-5-3-10(21-12)7-13-14(18)17-16(22)23-13/h2-7H,1H3,(H,19,20)(H,17,18,22)/b13-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -6.93401  SlogP: 3.44202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602349  Sterimol/B1: 2.48943  Sterimol/B2: 5.0126  Sterimol/B3: 5.40796
  Sterimol/B4: 6.3289  Sterimol/L: 16.3228 
 
 Surface and Volume Properties
  Accessible surface: 555.676  Positive charged surface: 261.596  Negative charged surface: 294.08  Volume: 293.25
  Hydrophobic surface: 272.781  Hydrophilic surface: 282.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02784100
PUBCHEM-ZINC01180461