MMsINC Database Search


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MMsINC code: MMs02760345

Type: Neutral
Formula: C₁₉H₁₇N₃O₅S₂

SMILES:

S(=O)(=O)(N(C(=O)C)c1ncc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C19H17N3O5S2/c1-15(23)22(29(26,27)18-10-6-3-7-11-18)19-13-12-16(14-20-19)21-28(24,25)17-8-4-2-5-9-17/h2-14,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.158 kcal/mol

Physical Properties
Molecular Weight: 431.493 g/mol	logS: -4.25025	SlogP: 2.6242	Reactive groups: 0

Topological Properties
Globularity: 0.100728	Sterimol/B1: 2.5408	Sterimol/B2: 3.63439	Sterimol/B3: 5.1191
Sterimol/B4: 7.53883	Sterimol/L: 17.0762

Surface and Volume Properties
Accessible surface: 626.081	Positive charged surface: 310.917	Negative charged surface: 315.164	Volume: 359.75
Hydrophobic surface: 460.921	Hydrophilic surface: 165.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.