MMsINC Database Search


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MMsINC code: MMs00296782

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

S1(=O)(=O)CC(CC1)c1ccccc1

InChI:

InChI=1/C10H12O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5752 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -1.75625	SlogP: 1.5887	Reactive groups: 0

Topological Properties
Globularity: 0.157884	Sterimol/B1: 3.40383	Sterimol/B2: 3.50843	Sterimol/B3: 3.74158
Sterimol/B4: 4.13528	Sterimol/L: 11.7785

Surface and Volume Properties
Accessible surface: 382.82	Positive charged surface: 200.133	Negative charged surface: 182.687	Volume: 179.875
Hydrophobic surface: 305.803	Hydrophilic surface: 77.017

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.