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MMsINC code: MMs03414841

Type: Ionized
Formula: C₁₈H₁₇N₂O₃S-

SMILES:

S=C(Nc1ccccc1C(=O)[O-])NC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H18N2O3S/c1-11(2)12-7-9-13(10-8-12)16(21)20-18(24)19-15-6-4-3-5-14(15)17(22)23/h3-11H,1-2H3,(H,22,23)(H2,19,20,21,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.648 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -6.55257	SlogP: 2.3003	Reactive groups: 0

Topological Properties
Globularity: 0.0247341	Sterimol/B1: 2.48854	Sterimol/B2: 3.69367	Sterimol/B3: 4.29881
Sterimol/B4: 7.15264	Sterimol/L: 18.1351

Surface and Volume Properties
Accessible surface: 597.972	Positive charged surface: 306.972	Negative charged surface: 291.001	Volume: 321.5
Hydrophobic surface: 378.277	Hydrophilic surface: 219.695

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03414840
PUBCHEM-ZINC05847856