MMsINC Database Search


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MMsINC code: MMs00083765

Type: Neutral
Formula: C₁₁H₁₁NO₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C11H11NO2S2/c1-9-4-6-10(7-5-9)12-16(13,14)11-3-2-8-15-11/h2-8,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6531 kcal/mol

Physical Properties
Molecular Weight: 253.346 g/mol	logS: -3.48565	SlogP: 2.85732	Reactive groups: 0

Topological Properties
Globularity: 0.200765	Sterimol/B1: 3.40871	Sterimol/B2: 3.55306	Sterimol/B3: 4.00923
Sterimol/B4: 5.63212	Sterimol/L: 12.1609

Surface and Volume Properties
Accessible surface: 439.784	Positive charged surface: 205.611	Negative charged surface: 234.173	Volume: 221.25
Hydrophobic surface: 356.458	Hydrophilic surface: 83.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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.