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MMsINC code: MMs01530619

Type: Ionized
Formula: C₁₆H₁₆N₃O₄S-

SMILES:

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

InChI:

InChI=1/C16H16N3O4S/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,(H2-,17,18,19,20,21)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2934 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -3.79109	SlogP: 2.14247	Reactive groups: 0

Topological Properties
Globularity: 0.135519	Sterimol/B1: 2.04952	Sterimol/B2: 4.08197	Sterimol/B3: 5.2156
Sterimol/B4: 7.3849	Sterimol/L: 15.9444

Surface and Volume Properties
Accessible surface: 592.032	Positive charged surface: 371.607	Negative charged surface: 220.426	Volume: 304.5
Hydrophobic surface: 434.035	Hydrophilic surface: 157.997

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

MMs01530618
ENAMINE-ZINC04013676