MMsINC Database Search


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MMsINC code: MMs00509574

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1)C(O)=O)C)C)c1ccccc1

InChI:

InChI=1/C17H18N2O5S/c1-12(19(2)25(23,24)15-9-4-3-5-10-15)16(20)18-14-8-6-7-13(11-14)17(21)22/h3-12H,1-2H3,(H,18,20)(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4783 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.59148	SlogP: 2.0325	Reactive groups: 0

Topological Properties
Globularity: 0.0613169	Sterimol/B1: 2.72924	Sterimol/B2: 3.11892	Sterimol/B3: 4.58602
Sterimol/B4: 6.32975	Sterimol/L: 17.4967

Surface and Volume Properties
Accessible surface: 588.289	Positive charged surface: 322.698	Negative charged surface: 265.591	Volume: 321.25
Hydrophobic surface: 391.178	Hydrophilic surface: 197.111

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00509575
CHEMBLOCK-ZINC00968720