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MMsINC code: MMs01530618

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N)c1cc2[nH]c(nc2cc1)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H17N3O4S/c1-22-14-6-3-10(7-15(14)23-2)8-16-18-12-5-4-11(24(17,20)21)9-13(12)19-16/h3-7,9H,8H2,1-2H3,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1859 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -3.7667	SlogP: 1.81827	Reactive groups: 0

Topological Properties
Globularity: 0.091155	Sterimol/B1: 2.36285	Sterimol/B2: 3.03182	Sterimol/B3: 5.63437
Sterimol/B4: 7.2427	Sterimol/L: 17.4976

Surface and Volume Properties
Accessible surface: 593.658	Positive charged surface: 398.978	Negative charged surface: 194.68	Volume: 303.125
Hydrophobic surface: 406.786	Hydrophilic surface: 186.872

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules

MMs01530619
ENAMINE-ZINC04013676