MMsINC Database Search


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MMsINC code: MMs00020684

Type: Neutral
Formula: C₁₂H₁₂OS

SMILES:

s1c2c(cc(cc2)C)c(C)c1C(=O)C

InChI:

InChI=1/C12H12OS/c1-7-4-5-11-10(6-7)8(2)12(14-11)9(3)13/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8651 kcal/mol

Physical Properties
Molecular Weight: 204.293 g/mol	logS: -3.98489	SlogP: 3.72074	Reactive groups: 0

Topological Properties
Globularity: 0.0201076	Sterimol/B1: 2.37732	Sterimol/B2: 2.51313	Sterimol/B3: 3.54383
Sterimol/B4: 5.24715	Sterimol/L: 12.8243

Surface and Volume Properties
Accessible surface: 405.63	Positive charged surface: 214.698	Negative charged surface: 185.867	Volume: 200.125
Hydrophobic surface: 372.319	Hydrophilic surface: 33.311

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.