MMsINC Database Search


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MMsINC code: MMs00289260

Type: Ionized
Formula: C₁₉H₁₇N₂O₄S-

SMILES:

S1C(N(CC(=O)[O-])c2cc(ccc2)C)C(=O)N(c2ccc(cc2)C)C1=O

InChI:

InChI=1/C19H18N2O4S/c1-12-6-8-14(9-7-12)21-17(24)18(26-19(21)25)20(11-16(22)23)15-5-3-4-13(2)10-15/h3-10,18H,11H2,1-2H3,(H,22,23)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7179 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -5.87158	SlogP: 2.08584	Reactive groups: 0

Topological Properties
Globularity: 0.105297	Sterimol/B1: 2.79756	Sterimol/B2: 4.22846	Sterimol/B3: 4.98194
Sterimol/B4: 7.10833	Sterimol/L: 16.6032

Surface and Volume Properties
Accessible surface: 590.548	Positive charged surface: 304.276	Negative charged surface: 286.272	Volume: 336.75
Hydrophobic surface: 438.398	Hydrophilic surface: 152.15

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00289259
ASINEX-ZINC03635882