MMsINC Database Search


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

MMsINC code: MMs00264387

Type: Ionized
Formula: C₁₄H₁₄N₃O₅S₂-

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H15N3O5S2/c1-10(18)16-11-2-8-14(9-3-11)24(21,22)17-12-4-6-13(7-5-12)23(15,19)20/h2-9,17H,1H3,(H3,15,16,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9405 kcal/mol

Physical Properties
Molecular Weight: 368.414 g/mol	logS: -3.50717	SlogP: 1.4174	Reactive groups: 0

Topological Properties
Globularity: 0.129	Sterimol/B1: 3.23835	Sterimol/B2: 3.79109	Sterimol/B3: 3.96452
Sterimol/B4: 8.50105	Sterimol/L: 15.5574

Surface and Volume Properties
Accessible surface: 570.639	Positive charged surface: 256.966	Negative charged surface: 313.673	Volume: 302.625
Hydrophobic surface: 325.836	Hydrophilic surface: 244.803

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:

MMs00264386
ASINEX-ZINC02165131