MMsINC Database Search


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MMsINC code: MMs01987362

Type: Neutral
Formula: C₁₇H₁₅N₃O₆S

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H15N3O6S/c21-17(22)14(9-11-10-18-13-6-2-1-5-12(11)13)19-27(25,26)16-8-4-3-7-15(16)20(23)24/h1-8,10,14,18-19H,9H2,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4064 kcal/mol

Physical Properties
Molecular Weight: 389.388 g/mol	logS: -4.1282	SlogP: 2.05027	Reactive groups: 0

Topological Properties
Globularity: 0.449134	Sterimol/B1: 2.097	Sterimol/B2: 3.06293	Sterimol/B3: 6.2009
Sterimol/B4: 7.00236	Sterimol/L: 12.345

Surface and Volume Properties
Accessible surface: 506.215	Positive charged surface: 265.338	Negative charged surface: 237.814	Volume: 322.375
Hydrophobic surface: 293.74	Hydrophilic surface: 212.475

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01987363
IFLAB-ZINC01871319