MMsINC Database Search


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MMsINC code: MMs03497927

Type: Neutral
Formula: C₁₈H₁₇NO₇S

SMILES:

S(=O)(=O)(NCC(OCC(=O)c1ccc(OC(=O)C)cc1)=O)c1ccccc1

InChI:

InChI=1/C18H17NO7S/c1-13(20)26-15-9-7-14(8-10-15)17(21)12-25-18(22)11-19-27(23,24)16-5-3-2-4-6-16/h2-10,19H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2829 kcal/mol

Physical Properties
Molecular Weight: 391.4 g/mol	logS: -4.0838	SlogP: 1.3163	Reactive groups: 1

Topological Properties
Globularity: 0.0255939	Sterimol/B1: 3.84642	Sterimol/B2: 4.27551	Sterimol/B3: 4.37574
Sterimol/B4: 4.6993	Sterimol/L: 21.2569

Surface and Volume Properties
Accessible surface: 655.36	Positive charged surface: 341.764	Negative charged surface: 313.596	Volume: 338.875
Hydrophobic surface: 448.699	Hydrophilic surface: 206.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.