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MMsINC code: MMs01727422

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂O₆S

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccc(S(=O)(=O)C)cc1)COC(=O)CN

InChI:

InChI=1/C14H18Cl2N2O6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.29 kcal/mol

Physical Properties
Molecular Weight: 413.278 g/mol	logS: -2.97998	SlogP: 0.4293	Reactive groups: 1

Topological Properties
Globularity: 0.0662482	Sterimol/B1: 3.63461	Sterimol/B2: 3.65359	Sterimol/B3: 4.21368
Sterimol/B4: 6.76391	Sterimol/L: 18.3491

Surface and Volume Properties
Accessible surface: 609.167	Positive charged surface: 307.411	Negative charged surface: 301.756	Volume: 333.75
Hydrophobic surface: 281.181	Hydrophilic surface: 327.986

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01727423
FDA-ZINC03831519