MMsINC Database Search


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MMsINC code: MMs02805879

Type: Neutral
Formula: C₁₈H₂₂O₆S

SMILES:

S(C)c1ccc(cc1)C1C(C(OC)=O)C(O)(CC(=O)C1C(OC)=O)C

InChI:

InChI=1/C18H22O6S/c1-18(22)9-12(19)14(16(20)23-2)13(15(18)17(21)24-3)10-5-7-11(25-4)8-6-10/h5-8,13-15,22H,9H2,1-4H3/t13-,14+,15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0188 kcal/mol

Physical Properties
Molecular Weight: 366.434 g/mol	logS: -3.13195	SlogP: 1.7943	Reactive groups: 0

Topological Properties
Globularity: 0.174654	Sterimol/B1: 2.80603	Sterimol/B2: 4.98168	Sterimol/B3: 5.2113
Sterimol/B4: 8.79828	Sterimol/L: 14.3809

Surface and Volume Properties
Accessible surface: 591.215	Positive charged surface: 402.881	Negative charged surface: 188.333	Volume: 335
Hydrophobic surface: 431.971	Hydrophilic surface: 159.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.