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IBS-ZINC01793571

 MMsINC code: MMs01775207
Type: Ionized
Formula: C17H12N2O6S3-2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)N(CCC(=O)
[O-])C1=S
InChI:   InChI=1/C17H14N2O6S3/c18-28(23,24)12-4-1-10(2-5-12)13-6-3-11(25-13)9-14-16(22)19(17(26)27-14)8-7-15(20)21/h1-6,9H,7-8H2,(H3,18,20,21,23,24)/p-2/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.489 g/mol  logS: -6.77391  SlogP: 1.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211419  Sterimol/B1: 3.03859  Sterimol/B2: 3.76447  Sterimol/B3: 4.8308
  Sterimol/B4: 6.46218  Sterimol/L: 19.5595 
 
 Surface and Volume Properties
  Accessible surface: 647.446  Positive charged surface: 243.986  Negative charged surface: 403.46  Volume: 348.75
  Hydrophobic surface: 313.16  Hydrophilic surface: 334.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 5  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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Parent related molecule:


MMs01775206
IBS-ZINC01793571