MMsINC Database Search


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MMsINC code: MMs00229494

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₄S

SMILES:

Clc1ccc(nc1)NC(=O)c1cc(S(=O)(=O)N(CC)CC)c(OC)cc1

InChI:

InChI=1/C17H20ClN3O4S/c1-4-21(5-2)26(23,24)15-10-12(6-8-14(15)25-3)17(22)20-16-9-7-13(18)11-19-16/h6-11H,4-5H2,1-3H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5491 kcal/mol

Physical Properties
Molecular Weight: 397.883 g/mol	logS: -3.76064	SlogP: 3.0264	Reactive groups: 0

Topological Properties
Globularity: 0.0443998	Sterimol/B1: 2.34265	Sterimol/B2: 4.53667	Sterimol/B3: 5.50813
Sterimol/B4: 6.30452	Sterimol/L: 18.1049

Surface and Volume Properties
Accessible surface: 614.877	Positive charged surface: 357.729	Negative charged surface: 257.149	Volume: 344.375
Hydrophobic surface: 469.362	Hydrophilic surface: 145.515

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.