MMsINC Database Search


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MMsINC code: MMs00272041

Type: Neutral
Formula: C₁₂H₁₃NO₄S

SMILES:

S(=O)(=O)(NCCO)c1cc2c(cc(O)cc2)cc1

InChI:

InChI=1/C12H13NO4S/c14-6-5-13-18(16,17)12-4-2-9-7-11(15)3-1-10(9)8-12/h1-4,7-8,13-15H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9139 kcal/mol

Physical Properties
Molecular Weight: 267.305 g/mol	logS: -2.53625	SlogP: 0.816	Reactive groups: 0

Topological Properties
Globularity: 0.121471	Sterimol/B1: 2.52568	Sterimol/B2: 3.87428	Sterimol/B3: 4.352
Sterimol/B4: 5.87605	Sterimol/L: 14.2937

Surface and Volume Properties
Accessible surface: 466.325	Positive charged surface: 266.444	Negative charged surface: 188.81	Volume: 231.5
Hydrophobic surface: 283.009	Hydrophilic surface: 183.316

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.