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MMsINC code: MMs02335387

Type: Neutral
Formula: C₁₉H₁₉N₃O₆S₂

SMILES:

S1(=O)(=O)N(CCN(CCN2S(=O)(=O)c3c(cccc3)C2=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H19N3O6S2/c1-20(10-12-21-18(23)14-6-2-4-8-16(14)29(21,25)26)11-13-22-19(24)15-7-3-5-9-17(15)30(22,27)28/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5764 kcal/mol

Physical Properties
Molecular Weight: 449.508 g/mol	logS: -3.96029	SlogP: 0.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0599972	Sterimol/B1: 2.04007	Sterimol/B2: 4.14585	Sterimol/B3: 4.33102
Sterimol/B4: 7.50781	Sterimol/L: 20.0477

Surface and Volume Properties
Accessible surface: 669.331	Positive charged surface: 347.033	Negative charged surface: 322.297	Volume: 370.375
Hydrophobic surface: 469.252	Hydrophilic surface: 200.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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

MMs02335388
NCID-ZINC01707043