MMsINC Database Search


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MMsINC code: MMs03539987

Type: Neutral
Formula: C₁₄H₈O₆S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)C(=O)c1c(cccc1O)C2=O

InChI:

InChI=1/C14H8O6S/c15-9-5-1-3-7-11(9)13(16)8-4-2-6-10(21(18,19)20)12(8)14(7)17/h1-6,15H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0532 kcal/mol

Physical Properties
Molecular Weight: 304.278 g/mol	logS: -3.57312	SlogP: 0.8486	Reactive groups: 0

Topological Properties
Globularity: 0.024516	Sterimol/B1: 2.76758	Sterimol/B2: 2.9226	Sterimol/B3: 3.04347
Sterimol/B4: 6.66071	Sterimol/L: 12.8788

Surface and Volume Properties
Accessible surface: 441.237	Positive charged surface: 217.684	Negative charged surface: 223.553	Volume: 237.5
Hydrophobic surface: 245.205	Hydrophilic surface: 196.032

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03539988
PUBCHEM-ZINC06093816