MMsINC Database Search


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MMsINC code: MMs02670032

Type: Neutral
Formula: C₁₃H₁₂O₂S

SMILES:

S(=O)(=O)(CC=C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H12O2S/c1-2-9-16(14,15)13-8-7-11-5-3-4-6-12(11)10-13/h2-8,10H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6455 kcal/mol

Physical Properties
Molecular Weight: 232.303 g/mol	logS: -3.89968	SlogP: 2.7995	Reactive groups: 0

Topological Properties
Globularity: 0.0484648	Sterimol/B1: 2.097	Sterimol/B2: 4.13009	Sterimol/B3: 4.268
Sterimol/B4: 4.30785	Sterimol/L: 14.7741

Surface and Volume Properties
Accessible surface: 441.131	Positive charged surface: 212.466	Negative charged surface: 217.293	Volume: 218.5
Hydrophobic surface: 335.665	Hydrophilic surface: 105.466

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.