MMsINC Database Search


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MMsINC code: MMs01363170

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₄S₂

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1sccc1C(=O)N

InChI:

InChI=1/C16H18ClN3O4S2/c1-3-20(4-2)26(23,24)13-9-10(5-6-12(13)17)15(22)19-16-11(14(18)21)7-8-25-16/h5-9H,3-4H2,1-2H3,(H2,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4496 kcal/mol

Physical Properties
Molecular Weight: 415.922 g/mol	logS: -4.87427	SlogP: 2.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0436364	Sterimol/B1: 2.40429	Sterimol/B2: 3.23442	Sterimol/B3: 5.47931
Sterimol/B4: 6.54913	Sterimol/L: 16.6331

Surface and Volume Properties
Accessible surface: 598.499	Positive charged surface: 307.264	Negative charged surface: 291.235	Volume: 344.625
Hydrophobic surface: 382.936	Hydrophilic surface: 215.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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.