MMsINC Database Search


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MMsINC code: MMs02218208

Type: Ionized
Formula: C₁₇H₁₄N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)Nc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C17H15N3O3S/c18-24(22,23)14-10-8-13(9-11-14)19-17(21)20-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H4,18,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6113 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -5.38093	SlogP: 3.4554	Reactive groups: 0

Topological Properties
Globularity: 0.00893605	Sterimol/B1: 2.99998	Sterimol/B2: 3.24159	Sterimol/B3: 3.28945
Sterimol/B4: 6.86043	Sterimol/L: 18.1689

Surface and Volume Properties
Accessible surface: 566.762	Positive charged surface: 256.828	Negative charged surface: 299.4	Volume: 302.5
Hydrophobic surface: 412.593	Hydrophilic surface: 154.169

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

MMs02218207
NCID-ZINC01002694