MMsINC Database Search


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MMsINC code: MMs02338183

Type: Neutral
Formula: C₁₁H₁₄OS

SMILES:

S(Cc1ccccc1)CCC(=O)C

InChI:

InChI=1/C11H14OS/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7284 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -2.57095	SlogP: 3.1653	Reactive groups: 1

Topological Properties
Globularity: 0.0515615	Sterimol/B1: 2.19494	Sterimol/B2: 3.61798	Sterimol/B3: 3.6204
Sterimol/B4: 3.73083	Sterimol/L: 15.31

Surface and Volume Properties
Accessible surface: 436.179	Positive charged surface: 262.815	Negative charged surface: 173.363	Volume: 203.125
Hydrophobic surface: 365.799	Hydrophilic surface: 70.38

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.