MMsINC Database Search


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MMsINC code: MMs02517114

Type: Neutral
Formula: C₁₄H₁₄OS

SMILES:

s1c2c(cc1C=1CCC(O)CC=1)cccc2

InChI:

InChI=1/C14H14OS/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-5,9,12,15H,6-8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2847 kcal/mol

Physical Properties
Molecular Weight: 230.331 g/mol	logS: -3.43911	SlogP: 3.8295	Reactive groups: 0

Topological Properties
Globularity: 0.0630167	Sterimol/B1: 2.90163	Sterimol/B2: 2.93274	Sterimol/B3: 3.58001
Sterimol/B4: 4.47336	Sterimol/L: 14.7343

Surface and Volume Properties
Accessible surface: 455.718	Positive charged surface: 268.257	Negative charged surface: 181.925	Volume: 226.25
Hydrophobic surface: 395.385	Hydrophilic surface: 60.333

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