MMsINC Database Search


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MMsINC code: MMs03941704

Type: Neutral
Formula: C₁₁H₁₄OS

SMILES:

S(CC)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C11H14OS/c1-3-11(12)9-5-7-10(8-6-9)13-4-2/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4964 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -3.24753	SlogP: 3.3913	Reactive groups: 0

Topological Properties
Globularity: 0.018902	Sterimol/B1: 2.37541	Sterimol/B2: 2.37559	Sterimol/B3: 2.48382
Sterimol/B4: 5.34179	Sterimol/L: 14.0608

Surface and Volume Properties
Accessible surface: 420.295	Positive charged surface: 254.415	Negative charged surface: 165.88	Volume: 201.5
Hydrophobic surface: 308.593	Hydrophilic surface: 111.702

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.