MMsINC Database Search


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MMsINC code: MMs00331274

Type: Ionized
Formula: C₁₈H₁₆N₃O₄S-

SMILES:

S(CC(=O)Nc1cc(ccc1C)C(=O)[O-])c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C18H17N3O4S/c1-10-3-4-11(17(23)24)7-14(10)19-16(22)9-26-18-20-13-6-5-12(25-2)8-15(13)21-18/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9061 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -5.86485	SlogP: 1.97422	Reactive groups: 0

Topological Properties
Globularity: 0.0401951	Sterimol/B1: 2.44875	Sterimol/B2: 3.59537	Sterimol/B3: 4.27896
Sterimol/B4: 7.32071	Sterimol/L: 20.8608

Surface and Volume Properties
Accessible surface: 632.467	Positive charged surface: 355.513	Negative charged surface: 276.954	Volume: 332.625
Hydrophobic surface: 413.227	Hydrophilic surface: 219.24

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00331273
ASINEX-ZINC04386620