MMsINC Database Search


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MMsINC code: MMs02251699

Type: Neutral
Formula: C₁₃H₁₈O₃S

SMILES:

S(=O)(=O)(C1CCCCC1O)c1ccc(cc1)C

InChI:

InChI=1/C13H18O3S/c1-10-6-8-11(9-7-10)17(15,16)13-5-3-2-4-12(13)14/h6-9,12-14H,2-5H2,1H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8974 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -2.75287	SlogP: 2.07222	Reactive groups: 0

Topological Properties
Globularity: 0.1129	Sterimol/B1: 3.02802	Sterimol/B2: 3.51978	Sterimol/B3: 4.09941
Sterimol/B4: 5.52162	Sterimol/L: 13.7403

Surface and Volume Properties
Accessible surface: 455.953	Positive charged surface: 287.281	Negative charged surface: 168.671	Volume: 238.875
Hydrophobic surface: 370.485	Hydrophilic surface: 85.468

Pharmacophoric Properties
Hydrogen bond donors: 1	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.