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MMsINC code: MMs02409369

Type: Neutral
Formula: C₁₄H₁₈O₂S

SMILES:

SC(C(O)=O)(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C14H18O2S/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8458 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -4.51711	SlogP: 3.7881	Reactive groups: 1

Topological Properties
Globularity: 0.212437	Sterimol/B1: 3.15863	Sterimol/B2: 3.2374	Sterimol/B3: 4.73308
Sterimol/B4: 6.29167	Sterimol/L: 12.1009

Surface and Volume Properties
Accessible surface: 441.146	Positive charged surface: 270.269	Negative charged surface: 170.877	Volume: 241.5
Hydrophobic surface: 335.676	Hydrophilic surface: 105.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02409370
NCID-ZINC04809394