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MMsINC code: MMs01528833

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

s1c2CCC(Cc2cc1C(O)=O)CC

InChI:

InChI=1/C11H14O2S/c1-2-7-3-4-9-8(5-7)6-10(14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2382 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -3.2802	SlogP: 2.96114	Reactive groups: 0

Topological Properties
Globularity: 0.0550484	Sterimol/B1: 2.23046	Sterimol/B2: 2.5678	Sterimol/B3: 3.40547
Sterimol/B4: 6.13679	Sterimol/L: 13.5201

Surface and Volume Properties
Accessible surface: 409.485	Positive charged surface: 255.348	Negative charged surface: 154.137	Volume: 198.875
Hydrophobic surface: 287.002	Hydrophilic surface: 122.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01528834
ENAMINE-ZINC03887670