MMsINC Database Search


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MMsINC code: MMs02232096

Type: Neutral
Formula: C₁₂H₁₄O₃S

SMILES:

S(CCC(=O)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C12H14O3S/c1-9(13)7-8-16-11-5-3-10(4-6-11)12(14)15-2/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.092 kcal/mol

Physical Properties
Molecular Weight: 238.307 g/mol	logS: -3.00864	SlogP: 2.5444	Reactive groups: 1

Topological Properties
Globularity: 0.012036	Sterimol/B1: 2.37527	Sterimol/B2: 2.37553	Sterimol/B3: 3.21156
Sterimol/B4: 5.67467	Sterimol/L: 16.0682

Surface and Volume Properties
Accessible surface: 476.333	Positive charged surface: 298.379	Negative charged surface: 177.954	Volume: 225.625
Hydrophobic surface: 365.702	Hydrophilic surface: 110.631

Pharmacophoric Properties
Hydrogen bond donors: 0	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.