MMsINC Database Search


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MMsINC code: MMs03253471

Type: Neutral
Formula: C₁₂H₁₁NO₃S

SMILES:

S(=O)(=O)(NC(=O)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H11NO3S/c1-9(14)13-17(15,16)12-8-4-6-10-5-2-3-7-11(10)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)=11.3507 kcal/mol

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

Topological Properties
Globularity: 0.198154	Sterimol/B1: 2.38507	Sterimol/B2: 4.18315	Sterimol/B3: 5.76254
Sterimol/B4: 5.90762	Sterimol/L: 11.5728

Surface and Volume Properties
Accessible surface: 429.5	Positive charged surface: 206.417	Negative charged surface: 213.223	Volume: 216
Hydrophobic surface: 327.624	Hydrophilic surface: 101.876

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.