MMsINC Database Search


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MMsINC code: MMs01482924

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

s1cccc1CNC(=O)COC(=O)c1cc(O)ccc1

InChI:

InChI=1/C14H13NO4S/c16-11-4-1-3-10(7-11)14(18)19-9-13(17)15-8-12-5-2-6-20-12/h1-7,16H,8-9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6835 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.1518	SlogP: 2.1933	Reactive groups: 0

Topological Properties
Globularity: 0.0196028	Sterimol/B1: 2.5539	Sterimol/B2: 3.31289	Sterimol/B3: 3.88452
Sterimol/B4: 5.42842	Sterimol/L: 18.3466

Surface and Volume Properties
Accessible surface: 542.937	Positive charged surface: 291.807	Negative charged surface: 251.13	Volume: 261.375
Hydrophobic surface: 397.468	Hydrophilic surface: 145.469

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.