MMsINC Database Search


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MMsINC code: MMs02230864

Type: Ionized
Formula: C₁₈H₁₆O₄S₂-2

SMILES:

S(Sc1ccccc1)c1c(cc(cc1C(=O)[O-])C(C)(C)C)C(=O)[O-]

InChI:

InChI=1/C18H18O4S2/c1-18(2,3)11-9-13(16(19)20)15(14(10-11)17(21)22)24-23-12-7-5-4-6-8-12/h4-10H,1-3H3,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4993 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -7.81322	SlogP: 2.5105	Reactive groups: 1

Topological Properties
Globularity: 0.179902	Sterimol/B1: 4.00686	Sterimol/B2: 4.70098	Sterimol/B3: 5.015
Sterimol/B4: 6.14103	Sterimol/L: 14.1967

Surface and Volume Properties
Accessible surface: 545.647	Positive charged surface: 257.422	Negative charged surface: 288.226	Volume: 328.75
Hydrophobic surface: 366.889	Hydrophilic surface: 178.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02230863
NCID-ZINC01570554