MMsINC Database Search


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MMsINC code: MMs01711690

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₅S

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1

InChI:

InChI=1/C16H16ClN3O5S/c1-20(2)26(23,24)13-5-3-4-11(8-13)16(22)25-10-15(21)19-14-7-6-12(17)9-18-14/h3-9H,10H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2495 kcal/mol

Physical Properties
Molecular Weight: 397.839 g/mol	logS: -3.46401	SlogP: 1.7808	Reactive groups: 0

Topological Properties
Globularity: 0.0278536	Sterimol/B1: 2.22845	Sterimol/B2: 2.76942	Sterimol/B3: 4.55909
Sterimol/B4: 6.79255	Sterimol/L: 20.8289

Surface and Volume Properties
Accessible surface: 640.466	Positive charged surface: 374.788	Negative charged surface: 265.678	Volume: 333.625
Hydrophobic surface: 479.924	Hydrophilic surface: 160.542

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.