MMsINC Database Search


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MMsINC code: MMs01644230

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₅S

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)c1cc(NS(=O)(=O)C)ccc1)C

InChI:

InChI=1/C16H16ClN3O5S/c1-10(15(21)19-14-7-6-12(17)9-18-14)25-16(22)11-4-3-5-13(8-11)20-26(2,23)24/h3-10,20H,1-2H3,(H,18,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2921 kcal/mol

Physical Properties
Molecular Weight: 397.839 g/mol	logS: -3.71564	SlogP: 2.2905	Reactive groups: 0

Topological Properties
Globularity: 0.0608057	Sterimol/B1: 2.16328	Sterimol/B2: 3.54354	Sterimol/B3: 4.95099
Sterimol/B4: 7.84968	Sterimol/L: 20.0453

Surface and Volume Properties
Accessible surface: 644.871	Positive charged surface: 330.931	Negative charged surface: 313.94	Volume: 332.875
Hydrophobic surface: 448.13	Hydrophilic surface: 196.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.