MMsINC Database Search


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MMsINC code: MMs01084333

Type: Neutral
Formula: C₁₆H₁₂O₉S₃

SMILES:

S(Oc1cc2c(cc(S(O)(=O)=O)cc2S(O)(=O)=O)cc1)(=O)(=O)c1ccccc1

InChI:

InChI=1/C16H12O9S3/c17-26(18,19)14-8-11-6-7-12(9-15(11)16(10-14)27(20,21)22)25-28(23,24)13-4-2-1-3-5-13/h1-10H,(H,17,18,19)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1557 kcal/mol

Physical Properties
Molecular Weight: 444.461 g/mol	logS: -5.46023	SlogP: 0.9695	Reactive groups: 0

Topological Properties
Globularity: 0.0800361	Sterimol/B1: 2.84378	Sterimol/B2: 3.45491	Sterimol/B3: 5.15599
Sterimol/B4: 7.65599	Sterimol/L: 15.23

Surface and Volume Properties
Accessible surface: 571.151	Positive charged surface: 223.603	Negative charged surface: 338.321	Volume: 324
Hydrophobic surface: 294.544	Hydrophilic surface: 276.607

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 9	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

MMs01084334
CHEMSTAR-ZINC03150557