MMsINC Database Search


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

MMsINC code: MMs02874563

Type: Neutral
Formula: C₁₉H₁₇N₃O₅S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N)cc1)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C19H17N3O5S2/c20-28(24,25)17-10-8-16(9-11-17)22-29(26,27)18-12-6-15(7-13-18)21-19(23)14-4-2-1-3-5-14/h1-13,22H,(H,21,23)(H2,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9834 kcal/mol

Physical Properties
Molecular Weight: 431.493 g/mol	logS: -5.24332	SlogP: 2.3871	Reactive groups: 0

Topological Properties
Globularity: 0.080927	Sterimol/B1: 3.51373	Sterimol/B2: 3.97174	Sterimol/B3: 4.24654
Sterimol/B4: 7.93929	Sterimol/L: 18.2742

Surface and Volume Properties
Accessible surface: 655.807	Positive charged surface: 323.423	Negative charged surface: 332.385	Volume: 360.375
Hydrophobic surface: 407.486	Hydrophilic surface: 248.321

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02874564
PUBCHEM-ZINC02134703