MMsINC Database Search


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MMsINC code: MMs01464814

Type: Neutral
Formula: C₁₉H₂₀N₂O₇S

SMILES:

S(=O)(=O)(NCC(OCC(=O)NC(=O)c1ccccc1OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O7S/c1-13-7-9-14(10-8-13)29(25,26)20-11-18(23)28-12-17(22)21-19(24)15-5-3-4-6-16(15)27-2/h3-10,20H,11-12H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1673 kcal/mol

Physical Properties
Molecular Weight: 420.442 g/mol	logS: -4.48311	SlogP: 0.78172	Reactive groups: 1

Topological Properties
Globularity: 0.0279971	Sterimol/B1: 2.56594	Sterimol/B2: 2.58526	Sterimol/B3: 5.54396
Sterimol/B4: 7.80248	Sterimol/L: 21.2354

Surface and Volume Properties
Accessible surface: 704.206	Positive charged surface: 418.468	Negative charged surface: 285.738	Volume: 368.5
Hydrophobic surface: 498.563	Hydrophilic surface: 205.643

Pharmacophoric Properties
Hydrogen bond donors: 2	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.