MMsINC Database Search


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MMsINC code: MMs02125610

Type: Neutral
Formula: C₉H₁₂O₇S

SMILES:

S(Oc1ccc(cc1OC)C(O)CO)(O)(=O)=O

InChI:

InChI=1/C9H12O7S/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14/h2-4,7,10-11H,5H2,1H3,(H,12,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7285 kcal/mol

Physical Properties
Molecular Weight: 264.254 g/mol	logS: -1.18659	SlogP: -0.5677	Reactive groups: 0

Topological Properties
Globularity: 0.0744006	Sterimol/B1: 2.3009	Sterimol/B2: 2.97274	Sterimol/B3: 3.26801
Sterimol/B4: 7.15446	Sterimol/L: 13.6886

Surface and Volume Properties
Accessible surface: 440.322	Positive charged surface: 268.205	Negative charged surface: 172.117	Volume: 206.875
Hydrophobic surface: 212.387	Hydrophilic surface: 227.935

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02125611
LOPAC-ZINC02168692