MMsINC Database Search


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MMsINC code: MMs03494800

Type: Neutral
Formula: C₁₀H₉NO₂S

SMILES:

S(=O)(=O)(\C=C\c1ccc(cc1)C#N)C

InChI:

InChI=1/C10H9NO2S/c1-14(12,13)7-6-9-2-4-10(8-11)5-3-9/h2-7H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4663 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -2.09311	SlogP: 1.57358	Reactive groups: 0

Topological Properties
Globularity: 0.0448258	Sterimol/B1: 2.39703	Sterimol/B2: 3.30157	Sterimol/B3: 4.41194
Sterimol/B4: 4.44911	Sterimol/L: 14.4781

Surface and Volume Properties
Accessible surface: 412.156	Positive charged surface: 187.745	Negative charged surface: 224.411	Volume: 188.875
Hydrophobic surface: 263.578	Hydrophilic surface: 148.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.