MMsINC Database Search


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MMsINC code: MMs00577724

Type: Neutral
Formula: C₁₁H₁₁NO₃S

SMILES:

S(=O)(=O)(Nc1c2cc(O)ccc2ccc1)C

InChI:

InChI=1/C11H11NO3S/c1-16(14,15)12-11-4-2-3-8-5-6-9(13)7-10(8)11/h2-7,12-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1216 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -2.73879	SlogP: 1.9169	Reactive groups: 0

Topological Properties
Globularity: 0.112123	Sterimol/B1: 1.969	Sterimol/B2: 3.76459	Sterimol/B3: 4.26242
Sterimol/B4: 5.85597	Sterimol/L: 11.3924

Surface and Volume Properties
Accessible surface: 412.287	Positive charged surface: 207.504	Negative charged surface: 195.653	Volume: 205.375
Hydrophobic surface: 276.893	Hydrophilic surface: 135.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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.