MMsINC Database Search


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MMsINC code: MMs02536076

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(O)=O)c1ccccc1C)C

InChI:

InChI=1/C17H18N2O5S/c1-12-7-3-6-10-15(12)19(25(2,23)24)11-16(20)18-14-9-5-4-8-13(14)17(21)22/h3-10H,11H2,1-2H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9963 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.42474	SlogP: 2.09792	Reactive groups: 0

Topological Properties
Globularity: 0.119705	Sterimol/B1: 2.38678	Sterimol/B2: 3.64477	Sterimol/B3: 5.96033
Sterimol/B4: 6.46601	Sterimol/L: 14.2188

Surface and Volume Properties
Accessible surface: 576.871	Positive charged surface: 317.83	Negative charged surface: 259.041	Volume: 319.625
Hydrophobic surface: 410.805	Hydrophilic surface: 166.066

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02536077
NIH-ZINC04702179