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MMsINC code: MMs02726116

Type: Ionized
Formula: C₁₈H₁₇N₂O₄S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)c1cc(OCC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0225 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -5.58627	SlogP: 1.88402	Reactive groups: 0

Topological Properties
Globularity: 0.0485003	Sterimol/B1: 3.20719	Sterimol/B2: 3.97805	Sterimol/B3: 5.57419
Sterimol/B4: 5.71369	Sterimol/L: 20.2266

Surface and Volume Properties
Accessible surface: 626.154	Positive charged surface: 326.197	Negative charged surface: 299.956	Volume: 331.875
Hydrophobic surface: 414.001	Hydrophilic surface: 212.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02726115
PUBCHEM-ZINC00679096