MMsINC Database Search


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MMsINC code: MMs02310510

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

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

InChI:

InChI=1/C10H12O2S/c1-2-13(11,12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4359 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.06939	SlogP: 2.092	Reactive groups: 0

Topological Properties
Globularity: 0.0451065	Sterimol/B1: 2.52369	Sterimol/B2: 3.85775	Sterimol/B3: 3.89169
Sterimol/B4: 4.31245	Sterimol/L: 13.5547

Surface and Volume Properties
Accessible surface: 403.501	Positive charged surface: 209.924	Negative charged surface: 193.578	Volume: 187.75
Hydrophobic surface: 320.283	Hydrophilic surface: 83.218

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.