MMsINC Database Search


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MMsINC code: MMs02230861

Type: Neutral
Formula: C₁₃H₁₆O₄S

SMILES:

S(C)c1c(cc(cc1C(O)=O)C(C)(C)C)C(O)=O

InChI:

InChI=1/C13H16O4S/c1-13(2,3)7-5-8(11(14)15)10(18-4)9(6-7)12(16)17/h5-6H,1-4H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7168 kcal/mol

Physical Properties
Molecular Weight: 268.333 g/mol	logS: -4.36466	SlogP: 3.1024	Reactive groups: 0

Topological Properties
Globularity: 0.121142	Sterimol/B1: 2.42042	Sterimol/B2: 4.77806	Sterimol/B3: 5.05656
Sterimol/B4: 6.50056	Sterimol/L: 12.4033

Surface and Volume Properties
Accessible surface: 464.128	Positive charged surface: 280.355	Negative charged surface: 183.773	Volume: 245
Hydrophobic surface: 225.97	Hydrophilic surface: 238.158

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02230862
NCID-ZINC01570553