MMsINC Database Search


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MMsINC code: MMs00099197

Type: Neutral
Formula: C₁₁H₁₁NO₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3073 kcal/mol

Physical Properties
Molecular Weight: 253.346 g/mol	logS: -3.1722	SlogP: 2.85732	Reactive groups: 0

Topological Properties
Globularity: 0.317153	Sterimol/B1: 2.12826	Sterimol/B2: 2.55635	Sterimol/B3: 5.48359
Sterimol/B4: 6.49861	Sterimol/L: 10.7851

Surface and Volume Properties
Accessible surface: 426.77	Positive charged surface: 199.437	Negative charged surface: 227.333	Volume: 217.625
Hydrophobic surface: 350.692	Hydrophilic surface: 76.078

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.