MMsINC Database Search


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MMsINC code: MMs00351409

Type: Tautomer
Formula: C₁₆H₁₅N₃O₆S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)/C(/O)=C\C(=O)Nc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C16H15N3O6S/c1-26(24,25)18-13-4-2-11(3-5-13)15(20)10-16(21)17-12-6-8-14(9-7-12)19(22)23/h2-10,18,20H,1H3,(H,17,21)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4825 kcal/mol

Physical Properties
Molecular Weight: 377.377 g/mol	logS: -4.16298	SlogP: 2.5039	Reactive groups: 0

Topological Properties
Globularity: 0.0930408	Sterimol/B1: 2.62154	Sterimol/B2: 3.5018	Sterimol/B3: 3.71017
Sterimol/B4: 9.8135	Sterimol/L: 13.9644

Surface and Volume Properties
Accessible surface: 583.674	Positive charged surface: 286.294	Negative charged surface: 297.381	Volume: 314.5
Hydrophobic surface: 338.252	Hydrophilic surface: 245.422

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00351407
ASINEX-ZINC04548684