MMsINC Database Search


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MMsINC code: MMs00518107

Type: Neutral
Formula: C₇H₈O₂S

SMILES:

s1cc(cc1C(=O)C)CO

InChI:

InChI=1/C7H8O2S/c1-5(9)7-2-6(3-8)4-10-7/h2,4,8H,3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.046 kcal/mol

Physical Properties
Molecular Weight: 156.205 g/mol	logS: -1.27484	SlogP: 1.7094	Reactive groups: 0

Topological Properties
Globularity: 0.0416304	Sterimol/B1: 2.47817	Sterimol/B2: 2.70622	Sterimol/B3: 3.75648
Sterimol/B4: 3.78308	Sterimol/L: 11.2224

Surface and Volume Properties
Accessible surface: 335.191	Positive charged surface: 178.962	Negative charged surface: 156.229	Volume: 142.75
Hydrophobic surface: 228.453	Hydrophilic surface: 106.738

Pharmacophoric Properties
Hydrogen bond donors: 1	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.