MMsINC Database Search


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

MMsINC code: MMs03329810

Type: Ionized
Formula: C₁₅H₁₆N₃O₅S₂-

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H17N3O5S2/c1-11(19)18-13-4-8-15(9-5-13)25(22,23)17-10-12-2-6-14(7-3-12)24(16,20)21/h2-9,17H,10H2,1H3,(H3,16,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9821 kcal/mol

Physical Properties
Molecular Weight: 382.441 g/mol	logS: -3.45121	SlogP: 1.3615	Reactive groups: 0

Topological Properties
Globularity: 0.0692144	Sterimol/B1: 2.92481	Sterimol/B2: 3.27001	Sterimol/B3: 4.12741
Sterimol/B4: 8.45545	Sterimol/L: 16.9664

Surface and Volume Properties
Accessible surface: 599.205	Positive charged surface: 283.37	Negative charged surface: 315.835	Volume: 318.5
Hydrophobic surface: 352.477	Hydrophilic surface: 246.728

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

MMs03329809
PUBCHEM-ZINC05631936