MMsINC Database Search


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MMsINC code: MMs02335005

Type: Neutral
Formula: C₁₃H₁₈O₃S

SMILES:

S(OC1CCCCC1c1ccccc1)(=O)(=O)C

InChI:

InChI=1/C13H18O3S/c1-17(14,15)16-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9685 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -2.92957	SlogP: 2.689	Reactive groups: 0

Topological Properties
Globularity: 0.216077	Sterimol/B1: 2.83832	Sterimol/B2: 3.16515	Sterimol/B3: 4.19899
Sterimol/B4: 6.81393	Sterimol/L: 12.0104

Surface and Volume Properties
Accessible surface: 438.69	Positive charged surface: 264.167	Negative charged surface: 174.523	Volume: 238
Hydrophobic surface: 365.16	Hydrophilic surface: 73.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.