MMsINC Database Search


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MMsINC code: MMs02398766

Type: Neutral
Formula: C₁₁H₁₂O₂S

SMILES:

S1c2c(cccc2)C(OC1C(C)C)=O

InChI:

InChI=1/C11H12O2S/c1-7(2)11-13-10(12)8-5-3-4-6-9(8)14-11/h3-7,11H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0184 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -3.54833	SlogP: 2.9312	Reactive groups: 0

Topological Properties
Globularity: 0.0697079	Sterimol/B1: 2.48732	Sterimol/B2: 3.67899	Sterimol/B3: 3.85554
Sterimol/B4: 4.80711	Sterimol/L: 12.4945

Surface and Volume Properties
Accessible surface: 393.355	Positive charged surface: 224.094	Negative charged surface: 169.261	Volume: 197.5
Hydrophobic surface: 280.618	Hydrophilic surface: 112.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.