MMsINC Database Search


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MMsINC code: MMs00116411

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

S(C(C)(C)C)c1ccccc1C(O)=O

InChI:

InChI=1/C11H14O2S/c1-11(2,3)14-9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.541 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -3.35731	SlogP: 3.2754	Reactive groups: 0

Topological Properties
Globularity: 0.111084	Sterimol/B1: 2.3255	Sterimol/B2: 4.15789	Sterimol/B3: 4.8404
Sterimol/B4: 5.07393	Sterimol/L: 11.2072

Surface and Volume Properties
Accessible surface: 398.938	Positive charged surface: 240.839	Negative charged surface: 158.099	Volume: 204
Hydrophobic surface: 242.855	Hydrophilic surface: 156.083

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

MMs00116412
ASINEX-ZINC00312621