MMsINC Database Search


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MMsINC code: MMs03006580

Type: Neutral
Formula: C₁₆H₂₃ClO₃S

SMILES:

ClCCCCCCCCC(=O)c1sc(cc1)CC(OC)=O

InChI:

InChI=1/C16H23ClO3S/c1-20-16(19)12-13-9-10-15(21-13)14(18)8-6-4-2-3-5-7-11-17/h9-10H,2-8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3035 kcal/mol

Physical Properties
Molecular Weight: 330.876 g/mol	logS: -4.89075	SlogP: 4.61577	Reactive groups: 1

Topological Properties
Globularity: 0.0222788	Sterimol/B1: 2.21932	Sterimol/B2: 2.35866	Sterimol/B3: 4.26194
Sterimol/B4: 7.16189	Sterimol/L: 22.378

Surface and Volume Properties
Accessible surface: 645.706	Positive charged surface: 427.501	Negative charged surface: 218.205	Volume: 319
Hydrophobic surface: 500.277	Hydrophilic surface: 145.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.