MMsINC Database Search


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MMsINC code: MMs02657321

Type: Neutral
Formula: C₈H₁₀O₃S

SMILES:

s1cccc1C(=O)C(OC)OC

InChI:

InChI=1/C8H10O3S/c1-10-8(11-2)7(9)6-4-3-5-12-6/h3-5,8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2502 kcal/mol

Physical Properties
Molecular Weight: 186.231 g/mol	logS: -1.66247	SlogP: 1.5497	Reactive groups: 0

Topological Properties
Globularity: 0.0302016	Sterimol/B1: 2.20768	Sterimol/B2: 2.46528	Sterimol/B3: 2.761
Sterimol/B4: 5.91802	Sterimol/L: 11.8317

Surface and Volume Properties
Accessible surface: 368.537	Positive charged surface: 229.341	Negative charged surface: 139.196	Volume: 169
Hydrophobic surface: 312.513	Hydrophilic surface: 56.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.