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IBS-ZINC04649977

MMsINC code: MMs01887733

Type: Ionized
Formula: C₁₆H₁₅N₄O₅S-

SMILES:

S=C1NC(=O)/C(=C\NCC(=O)NCC(=O)[O-])/C(=O)N1c1ccc(cc1)C

InChI:

InChI=1/C16H16N4O5S/c1-9-2-4-10(5-3-9)20-15(25)11(14(24)19-16(20)26)6-17-7-12(21)18-8-13(22)23/h2-6,17H,7-8H2,1H3,(H,18,21)(H,22,23)(H,19,24,26)/p-1/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1271 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.385 g/mol	logS: -4.45082	SlogP: -1.91768	Reactive groups: 0

Topological Properties
Globularity: 0.0244158	Sterimol/B1: 2.37956	Sterimol/B2: 3.00946	Sterimol/B3: 3.24772
Sterimol/B4: 9.69645	Sterimol/L: 17.9999

Surface and Volume Properties
Accessible surface: 625.437	Positive charged surface: 324.834	Negative charged surface: 300.603	Volume: 325.375
Hydrophobic surface: 314.68	Hydrophilic surface: 310.757

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:

MMs01887730
IBS-ZINC04649977