MMsINC Database Search


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MMsINC code: MMs00749002

Type: Ionized
Formula: C₁₈H₁₆N₃O₆S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)c1cc([N+](=O)[O-])c(OCC)cc1

InChI:

InChI=1/C18H17N3O6S/c1-3-27-15-7-6-11(9-14(15)21(25)26)16(22)20-18(28)19-13-8-12(17(23)24)5-4-10(13)2/h4-9H,3H2,1-2H3,(H,23,24)(H2,19,20,22,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1322 kcal/mol

Physical Properties
Molecular Weight: 402.407 g/mol	logS: -6.3765	SlogP: 1.79222	Reactive groups: 0

Topological Properties
Globularity: 0.0359583	Sterimol/B1: 2.62506	Sterimol/B2: 3.48467	Sterimol/B3: 5.19155
Sterimol/B4: 6.67457	Sterimol/L: 19.3924

Surface and Volume Properties
Accessible surface: 672.742	Positive charged surface: 312.381	Negative charged surface: 360.361	Volume: 349.875
Hydrophobic surface: 366.176	Hydrophilic surface: 306.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00749001
CHEMBRIDGE-ZINC02999134