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CHEMBLOCK-ZINC04291883

 MMsINC code: MMs00547126
Type: Neutral
Formula: C15H11NO5S2
SMILES:   S1C=2NC(SC=2C2C(C1C(O)=O)C(Oc1c2cc(cc1)C)=O)=O
InChI:   InChI=1/C15H11NO5S2/c1-5-2-3-7-6(4-5)8-9(14(19)21-7)11(13(17)18)22-12-10(8)23-15(20)16-12/h2-4,8-9,11H,1H3,(H,16,20)(H,17,18)/t8-,9+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.387 g/mol  logS: -5.03459  SlogP: 2.43932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137381  Sterimol/B1: 2.39303  Sterimol/B2: 4.04779  Sterimol/B3: 4.63882
  Sterimol/B4: 6.75642  Sterimol/L: 13.8145 
 
 Surface and Volume Properties
  Accessible surface: 493.994  Positive charged surface: 249.451  Negative charged surface: 244.543  Volume: 274.375
  Hydrophobic surface: 220.959  Hydrophilic surface: 273.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00547127
CHEMBLOCK-ZINC04291883