MMsINC Database Search


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MMsINC code: MMs01575623

Type: Neutral
Formula: C₁₃H₁₅NO₅S

SMILES:

S(CC(=O)NC(OCC)=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C13H15NO5S/c1-2-17-13(16)14-12(15)8-20-9-3-4-10-11(7-9)19-6-5-18-10/h3-4,7H,2,5-6,8H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5846 kcal/mol

Physical Properties
Molecular Weight: 297.331 g/mol	logS: -3.61979	SlogP: 1.8226	Reactive groups: 0

Topological Properties
Globularity: 0.0094544	Sterimol/B1: 2.86006	Sterimol/B2: 2.93831	Sterimol/B3: 3.24954
Sterimol/B4: 4.64476	Sterimol/L: 19.5324

Surface and Volume Properties
Accessible surface: 536.623	Positive charged surface: 363.191	Negative charged surface: 173.432	Volume: 261
Hydrophobic surface: 362.065	Hydrophilic surface: 174.558

Pharmacophoric Properties
Hydrogen bond donors: 1	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.