MMsINC Database Search


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MMsINC code: MMs03167331

Type: Neutral
Formula: C₁₂H₁₂OS

SMILES:

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

InChI:

InChI=1/C12H12OS/c1-2-14(13)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4952 kcal/mol

Physical Properties
Molecular Weight: 204.293 g/mol	logS: -3.88014	SlogP: 2.9673	Reactive groups: 0

Topological Properties
Globularity: 0.0460222	Sterimol/B1: 2.46727	Sterimol/B2: 3.83192	Sterimol/B3: 3.84288
Sterimol/B4: 4.63966	Sterimol/L: 13.3255

Surface and Volume Properties
Accessible surface: 409.204	Positive charged surface: 242.992	Negative charged surface: 155.8	Volume: 198.25
Hydrophobic surface: 341	Hydrophilic surface: 68.204

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