MMsINC Database Search


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MMsINC code: MMs02282861

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

S(Cc1ccccc1)CCC(OC)=O

InChI:

InChI=1/C11H14O2S/c1-13-11(12)7-8-14-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2911 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -2.64041	SlogP: 2.7493	Reactive groups: 1

Topological Properties
Globularity: 0.0366755	Sterimol/B1: 2.7269	Sterimol/B2: 3.15738	Sterimol/B3: 3.61781
Sterimol/B4: 3.61866	Sterimol/L: 16.4301

Surface and Volume Properties
Accessible surface: 457.128	Positive charged surface: 304.631	Negative charged surface: 152.497	Volume: 210.5
Hydrophobic surface: 378.453	Hydrophilic surface: 78.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.