MMsINC Database Search


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MMsINC code: MMs00698123

Type: Neutral
Formula: C₁₃H₁₆O₄S

SMILES:

S=C(Cc1cc(OC)c(OCCC)cc1)C(O)=O

InChI:

InChI=1/C13H16O4S/c1-3-6-17-10-5-4-9(7-11(10)16-2)8-12(18)13(14)15/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2969 kcal/mol

Physical Properties
Molecular Weight: 268.333 g/mol	logS: -3.63012	SlogP: 2.48097	Reactive groups: 0

Topological Properties
Globularity: 0.051288	Sterimol/B1: 2.60453	Sterimol/B2: 3.30767	Sterimol/B3: 3.85154
Sterimol/B4: 7.2279	Sterimol/L: 16.2121

Surface and Volume Properties
Accessible surface: 514.413	Positive charged surface: 345.169	Negative charged surface: 169.244	Volume: 251.25
Hydrophobic surface: 328.404	Hydrophilic surface: 186.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00698124
CHEMBRIDGE-ZINC01799494