MMsINC Database Search


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MMsINC code: MMs03239462

Type: Neutral
Formula: C₁₄H₁₈O₃S

SMILES:

s1c2CCCCCc2cc1C(=O)CCC(OC)=O

InChI:

InChI=1/C14H18O3S/c1-17-14(16)8-7-11(15)13-9-10-5-3-2-4-6-12(10)18-13/h9H,2-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1633 kcal/mol

Physical Properties
Molecular Weight: 266.361 g/mol	logS: -3.2725	SlogP: 3.15284	Reactive groups: 1

Topological Properties
Globularity: 0.0316865	Sterimol/B1: 2.86058	Sterimol/B2: 3.32265	Sterimol/B3: 3.43068
Sterimol/B4: 4.69423	Sterimol/L: 16.9896

Surface and Volume Properties
Accessible surface: 506.357	Positive charged surface: 362.6	Negative charged surface: 143.757	Volume: 257.625
Hydrophobic surface: 427.611	Hydrophilic surface: 78.746

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: 1

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Ions/Tautomers related molecules: no related molecules available.