MMsINC Database Search


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MMsINC code: MMs01966654

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S₃

SMILES:

s1cccc1-c1scc(n1)CCNS(=O)(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C17H16N2O4S3/c20-26(21,13-3-4-14-15(10-13)23-8-7-22-14)18-6-5-12-11-25-17(19-12)16-2-1-9-24-16/h1-4,9-11,18H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9024 kcal/mol

Physical Properties
Molecular Weight: 408.523 g/mol	logS: -4.63259	SlogP: 3.16377	Reactive groups: 0

Topological Properties
Globularity: 0.069129	Sterimol/B1: 2.90693	Sterimol/B2: 3.41863	Sterimol/B3: 3.97132
Sterimol/B4: 9.12796	Sterimol/L: 14.0449

Surface and Volume Properties
Accessible surface: 630.036	Positive charged surface: 341.668	Negative charged surface: 288.369	Volume: 341
Hydrophobic surface: 514.774	Hydrophilic surface: 115.262

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.