MMsINC Database Search


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MMsINC code: MMs02285383

Type: Neutral
Formula: C₉H₈O₆S

SMILES:

S(Oc1ccc(cc1)\C=C\C(O)=O)(O)(=O)=O

InChI:

InChI=1/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2031 kcal/mol

Physical Properties
Molecular Weight: 244.223 g/mol	logS: -2.04295	SlogP: 0.4003	Reactive groups: 0

Topological Properties
Globularity: 0.0352888	Sterimol/B1: 2.45233	Sterimol/B2: 2.76088	Sterimol/B3: 3.28937
Sterimol/B4: 5.09636	Sterimol/L: 14.728

Surface and Volume Properties
Accessible surface: 415.27	Positive charged surface: 182.705	Negative charged surface: 232.565	Volume: 188.5
Hydrophobic surface: 180.516	Hydrophilic surface: 234.754

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02285384
NCID-ZINC01644134