MMsINC Database Search


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MMsINC code: MMs01504012

Type: Neutral
Formula: C₁₉H₂₁NO₇S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(OCC(=O)NCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C19H21NO7S/c1-25-16-9-4-13(10-17(16)26-2)11-20-18(21)12-27-19(22)14-5-7-15(8-6-14)28(3,23)24/h4-10H,11-12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.161 kcal/mol

Physical Properties
Molecular Weight: 407.443 g/mol	logS: -3.94853	SlogP: 1.8469	Reactive groups: 0

Topological Properties
Globularity: 0.0350447	Sterimol/B1: 2.21441	Sterimol/B2: 3.72302	Sterimol/B3: 4.17599
Sterimol/B4: 7.17367	Sterimol/L: 22.7393

Surface and Volume Properties
Accessible surface: 708.753	Positive charged surface: 455.553	Negative charged surface: 253.2	Volume: 360.875
Hydrophobic surface: 528.208	Hydrophilic surface: 180.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.