MMsINC Database Search


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MMsINC code: MMs01709516

Type: Neutral
Formula: C₁₇H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)C=1C=CC(=O)N(C=1)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H17N3O4S/c1-19(2)25(23,24)12-7-8-17(22)20(10-12)11-16(21)14-9-18-15-6-4-3-5-13(14)15/h3-10,18H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5914 kcal/mol

Physical Properties
Molecular Weight: 359.406 g/mol	logS: -2.92309	SlogP: 1.4818	Reactive groups: 0

Topological Properties
Globularity: 0.0815931	Sterimol/B1: 3.31021	Sterimol/B2: 3.76094	Sterimol/B3: 4.71766
Sterimol/B4: 6.05624	Sterimol/L: 16.5031

Surface and Volume Properties
Accessible surface: 579.793	Positive charged surface: 333.152	Negative charged surface: 240.696	Volume: 317.625
Hydrophobic surface: 418.657	Hydrophilic surface: 161.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.