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MMsINC code: MMs02726115

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.97 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -5.32582	SlogP: 3.21872	Reactive groups: 0

Topological Properties
Globularity: 0.0182009	Sterimol/B1: 2.53688	Sterimol/B2: 3.61849	Sterimol/B3: 3.73895
Sterimol/B4: 5.43511	Sterimol/L: 21.063

Surface and Volume Properties
Accessible surface: 617.219	Positive charged surface: 364.359	Negative charged surface: 252.86	Volume: 326.5
Hydrophobic surface: 399.774	Hydrophilic surface: 217.445

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02726116
PUBCHEM-ZINC00679096