MMsINC Database Search


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MMsINC code: MMs01266634

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C17H21N3O5S2/c1-19(2)26(22,23)15-10-8-14(9-11-15)18-17(21)13-6-5-7-16(12-13)27(24,25)20(3)4/h5-12H,1-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2422 kcal/mol

Physical Properties
Molecular Weight: 411.503 g/mol	logS: -3.18199	SlogP: 1.4395	Reactive groups: 0

Topological Properties
Globularity: 0.0401287	Sterimol/B1: 2.70011	Sterimol/B2: 4.59286	Sterimol/B3: 4.983
Sterimol/B4: 5.12851	Sterimol/L: 19.0668

Surface and Volume Properties
Accessible surface: 650.466	Positive charged surface: 416.358	Negative charged surface: 234.108	Volume: 358.625
Hydrophobic surface: 500.529	Hydrophilic surface: 149.937

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.