MMsINC Database Search


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MMsINC code: MMs01590380

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₄S₂

SMILES:

Clc1ncc(S(=O)(=O)Nc2cc(S(=O)(=O)N(CC)CC)c(cc2)C)cc1

InChI:

InChI=1/C16H20ClN3O4S2/c1-4-20(5-2)26(23,24)15-10-13(7-6-12(15)3)19-25(21,22)14-8-9-16(17)18-11-14/h6-11,19H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.771 kcal/mol

Physical Properties
Molecular Weight: 417.938 g/mol	logS: -3.56258	SlogP: 2.87472	Reactive groups: 0

Topological Properties
Globularity: 0.310093	Sterimol/B1: 2.7821	Sterimol/B2: 4.99939	Sterimol/B3: 5.7116
Sterimol/B4: 7.40941	Sterimol/L: 12.5849

Surface and Volume Properties
Accessible surface: 607.046	Positive charged surface: 309.388	Negative charged surface: 297.657	Volume: 349.375
Hydrophobic surface: 422.825	Hydrophilic surface: 184.221

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.