MMsINC Database Search


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MMsINC code: MMs01244224

Type: Ionized
Formula: C₁₇H₁₄N₃O₆S-

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc([N+](=O)[O-
])cc1

InChI:

InChI=1/C17H15N3O6S/c21-17(22)16(9-11-10-18-15-4-2-1-3-14(11)15)19-27(25,26)13-7-5-12(6-8-13)20(23)24/h1-8,10,16,18-19H,9H2,(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.285 kcal/mol

Physical Properties
Molecular Weight: 388.38 g/mol	logS: -4.38865	SlogP: 0.71557	Reactive groups: 0

Topological Properties
Globularity: 0.342385	Sterimol/B1: 2.097	Sterimol/B2: 2.51117	Sterimol/B3: 6.26036
Sterimol/B4: 7.37757	Sterimol/L: 12.6936

Surface and Volume Properties
Accessible surface: 510.057	Positive charged surface: 227.138	Negative charged surface: 280.123	Volume: 322.375
Hydrophobic surface: 267.053	Hydrophilic surface: 243.004

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01244223
ENAMINE-ZINC01782144