MMsINC Database Search


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MMsINC code: MMs03523809

Type: Neutral
Formula: C₁₁H₁₂O₂S

SMILES:

S(=O)(=O)(CCC#C)c1ccc(cc1)C

InChI:

InChI=1/C11H12O2S/c1-3-4-9-14(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5931 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -2.80006	SlogP: 1.79203	Reactive groups: 0

Topological Properties
Globularity: 0.113591	Sterimol/B1: 3.33184	Sterimol/B2: 3.59797	Sterimol/B3: 3.66248
Sterimol/B4: 4.72985	Sterimol/L: 13.9932

Surface and Volume Properties
Accessible surface: 430.562	Positive charged surface: 206.592	Negative charged surface: 223.97	Volume: 202.5
Hydrophobic surface: 357.018	Hydrophilic surface: 73.544

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.