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MMsINC code: MMs01269288

Type: Neutral
Formula: C₁₇H₁₅Cl₃N₂O₅S

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)COC(=O)c1cc(S(=O)(=O)N)c(Cl)cc1

InChI:

InChI=1/C17H15Cl3N2O5S/c18-12-3-1-10(14(20)8-12)5-6-22-16(23)9-27-17(24)11-2-4-13(19)15(7-11)28(21,25)26/h1-4,7-8H,5-6,9H2,(H,22,23)(H2,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1962 kcal/mol

Physical Properties
Molecular Weight: 465.741 g/mol	logS: -6.19803	SlogP: 2.80987	Reactive groups: 0

Topological Properties
Globularity: 0.0276809	Sterimol/B1: 3.34148	Sterimol/B2: 3.8209	Sterimol/B3: 4.6008
Sterimol/B4: 5.18155	Sterimol/L: 22.6186

Surface and Volume Properties
Accessible surface: 693.215	Positive charged surface: 295.758	Negative charged surface: 397.457	Volume: 365.125
Hydrophobic surface: 481.387	Hydrophilic surface: 211.828

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01269289
ENAMINE-ZINC02641335