MMsINC Database Search


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MMsINC code: MMs01427970

Type: Neutral
Formula: C₁₉H₁₅Cl₂N₃O₆S

SMILES:

Clc1cc(Cl)cnc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2occc2)cc1

InChI:

InChI=1/C19H15Cl2N3O6S/c20-13-8-16(21)18(22-9-13)24-17(25)11-30-19(26)12-3-5-15(6-4-12)31(27,28)23-10-14-2-1-7-29-14/h1-9,23H,10-11H2,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1531 kcal/mol

Physical Properties
Molecular Weight: 484.316 g/mol	logS: -5.64219	SlogP: 3.5218	Reactive groups: 0

Topological Properties
Globularity: 0.0471162	Sterimol/B1: 2.43641	Sterimol/B2: 3.12813	Sterimol/B3: 6.48616
Sterimol/B4: 7.76665	Sterimol/L: 21.4219

Surface and Volume Properties
Accessible surface: 737.725	Positive charged surface: 329.992	Negative charged surface: 407.734	Volume: 388
Hydrophobic surface: 545.143	Hydrophilic surface: 192.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.