MMsINC Database Search


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MMsINC code: MMs02867345

Type: Neutral
Formula: C₁₂H₁₂O₃S

SMILES:

S(Oc1c2c(ccc1)cccc2)(=O)(=O)CC

InChI:

InChI=1/C12H12O3S/c1-2-16(13,14)15-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3338 kcal/mol

Physical Properties
Molecular Weight: 236.291 g/mol	logS: -3.86344	SlogP: 2.5683	Reactive groups: 1

Topological Properties
Globularity: 0.12922	Sterimol/B1: 2.35573	Sterimol/B2: 4.22157	Sterimol/B3: 4.30927
Sterimol/B4: 5.41893	Sterimol/L: 11.0235

Surface and Volume Properties
Accessible surface: 406.846	Positive charged surface: 203.436	Negative charged surface: 195.476	Volume: 208.375
Hydrophobic surface: 312.473	Hydrophilic surface: 94.373

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.