MMsINC Database Search


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MMsINC code: MMs02297455

Type: Neutral
Formula: C₁₁H₁₂OS

SMILES:

S(CC(=O)c1ccccc1)CC=C

InChI:

InChI=1/C11H12OS/c1-2-8-13-9-11(12)10-6-4-3-5-7-10/h2-7H,1,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3397 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -3.1779	SlogP: 2.7885	Reactive groups: 0

Topological Properties
Globularity: 0.0239167	Sterimol/B1: 2.32309	Sterimol/B2: 3.32203	Sterimol/B3: 3.86584
Sterimol/B4: 3.98068	Sterimol/L: 15.1266

Surface and Volume Properties
Accessible surface: 422.931	Positive charged surface: 231.022	Negative charged surface: 191.909	Volume: 198.75
Hydrophobic surface: 299.995	Hydrophilic surface: 122.936

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.