MMsINC Database Search


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MMsINC code: MMs02368537

Type: Neutral
Formula: C₁₂H₁₂OS

SMILES:

S1CC\C(=C/C)\C(=O)c2c1cccc2

InChI:

InChI=1/C12H12OS/c1-2-9-7-8-14-11-6-4-3-5-10(11)12(9)13/h2-6H,7-8H2,1H3/b9-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3857 kcal/mol

Physical Properties
Molecular Weight: 204.293 g/mol	logS: -3.57817	SlogP: 3.3114	Reactive groups: 1

Topological Properties
Globularity: 0.142828	Sterimol/B1: 2.25941	Sterimol/B2: 2.95082	Sterimol/B3: 5.14107
Sterimol/B4: 5.4885	Sterimol/L: 11.3775

Surface and Volume Properties
Accessible surface: 394.796	Positive charged surface: 215.34	Negative charged surface: 179.456	Volume: 200.75
Hydrophobic surface: 310.359	Hydrophilic surface: 84.437

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.