MMsINC Database Search


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MMsINC code: MMs00255877

Type: Neutral
Formula: C₁₀H₁₁NO₂S

SMILES:

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

InChI:

InChI=1/C10H11NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h3-6H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5003 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -2.25878	SlogP: 1.6824	Reactive groups: 0

Topological Properties
Globularity: 0.0939765	Sterimol/B1: 3.61628	Sterimol/B2: 3.61989	Sterimol/B3: 3.63223
Sterimol/B4: 4.25871	Sterimol/L: 13.6544

Surface and Volume Properties
Accessible surface: 414.819	Positive charged surface: 217.2	Negative charged surface: 197.619	Volume: 193.875
Hydrophobic surface: 276.124	Hydrophilic surface: 138.695

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.