MMsINC Database Search


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MMsINC code: MMs02716948

Type: Ionized
Formula: C₁₈H₁₇N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2oc3c(cc(cc3)CC)c2C)cc1

InChI:

InChI=1/C18H18N2O4S/c1-3-12-4-9-16-15(10-12)11(2)17(24-16)18(21)20-13-5-7-14(8-6-13)25(19,22)23/h4-10H,3H2,1-2H3,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2241 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -6.35373	SlogP: 3.52749	Reactive groups: 0

Topological Properties
Globularity: 0.0170057	Sterimol/B1: 2.08018	Sterimol/B2: 3.94857	Sterimol/B3: 4.18139
Sterimol/B4: 5.32497	Sterimol/L: 19.9554

Surface and Volume Properties
Accessible surface: 617.502	Positive charged surface: 320.7	Negative charged surface: 290.333	Volume: 321.5
Hydrophobic surface: 447.919	Hydrophilic surface: 169.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs02716947
PUBCHEM-ZINC00634110