MMsINC Database Search


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MMsINC code: MMs00290654

Type: Neutral
Formula: C₁₀H₁₁NO₂S

SMILES:

S1(=O)(=O)CC(Nc2ccccc2)C=C1

InChI:

InChI=1/C10H11NO2S/c12-14(13)7-6-10(8-14)11-9-4-2-1-3-5-9/h1-7,10-11H,8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8729 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -1.71392	SlogP: 1.4092	Reactive groups: 0

Topological Properties
Globularity: 0.090049	Sterimol/B1: 3.31795	Sterimol/B2: 3.32978	Sterimol/B3: 3.48771
Sterimol/B4: 4.29767	Sterimol/L: 12.8706

Surface and Volume Properties
Accessible surface: 399.977	Positive charged surface: 195.263	Negative charged surface: 204.714	Volume: 188.75
Hydrophobic surface: 294.057	Hydrophilic surface: 105.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.