MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01376730

Type: Ionized
Formula: C₁₈H₁₆N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C18H17N3O4S/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-18(23)15-11-17(22)21-16-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H4,19,20,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1189 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -4.47772	SlogP: 1.35257	Reactive groups: 0

Topological Properties
Globularity: 0.0246716	Sterimol/B1: 2.55922	Sterimol/B2: 3.11522	Sterimol/B3: 3.35039
Sterimol/B4: 7.89028	Sterimol/L: 19.376

Surface and Volume Properties
Accessible surface: 608.437	Positive charged surface: 299.494	Negative charged surface: 308.943	Volume: 327.25
Hydrophobic surface: 388.353	Hydrophilic surface: 220.084

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs01376729
ENAMINE-ZINC03331070