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MMsINC code: MMs00861574

Type: Ionized
Formula: C₁₉H₁₇N₂O₄S-

SMILES:

S1C(Nc2ccc(cc2C)C)C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C19H18N2O4S/c1-11-6-7-15(12(2)8-11)20-16-17(22)21(19(25)26-16)10-13-4-3-5-14(9-13)18(23)24/h3-9,16,20H,10H2,1-2H3,(H,23,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3737 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -5.34478	SlogP: 2.56694	Reactive groups: 0

Topological Properties
Globularity: 0.0879349	Sterimol/B1: 2.97912	Sterimol/B2: 4.0591	Sterimol/B3: 5.62079
Sterimol/B4: 5.72038	Sterimol/L: 18.0285

Surface and Volume Properties
Accessible surface: 616.427	Positive charged surface: 306.313	Negative charged surface: 310.115	Volume: 336.5
Hydrophobic surface: 410.607	Hydrophilic surface: 205.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00861573
CHEMDIV-ZINC01018906