MMsINC Database Search


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MMsINC code: MMs01644324

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

SC(Cc1cc(C)c(cc1)C)C(O)=O

InChI:

InChI=1/C11H14O2S/c1-7-3-4-9(5-8(7)2)6-10(14)11(12)13/h3-5,10,14H,6H2,1-2H3,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7029 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -3.35205	SlogP: 2.22891	Reactive groups: 1

Topological Properties
Globularity: 0.063012	Sterimol/B1: 3.11867	Sterimol/B2: 3.30191	Sterimol/B3: 3.42743
Sterimol/B4: 4.96599	Sterimol/L: 13.0563

Surface and Volume Properties
Accessible surface: 422.97	Positive charged surface: 233.114	Negative charged surface: 189.856	Volume: 206.5
Hydrophobic surface: 288.083	Hydrophilic surface: 134.887

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

MMs01644325
ENAMINE-ZINC05884880