MMsINC Database Search


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MMsINC code: MMs00120326

Type: Neutral
Formula: C₁₂H₁₁NO₃S

SMILES:

S(=O)(=O)(NC(=O)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H11NO3S/c1-9(14)13-17(15,16)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.98681 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -3.6953	SlogP: 1.6646	Reactive groups: 0

Topological Properties
Globularity: 0.122765	Sterimol/B1: 2.42546	Sterimol/B2: 2.65399	Sterimol/B3: 5.47109
Sterimol/B4: 5.68468	Sterimol/L: 13.1573

Surface and Volume Properties
Accessible surface: 434.447	Positive charged surface: 210.211	Negative charged surface: 214.446	Volume: 216.75
Hydrophobic surface: 326.351	Hydrophilic surface: 108.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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.