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MMsINC code: MMs01416403

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(OCC(=O)Nc1cccnc1Cl)=O

InChI:

InChI=1/C18H17Cl2N3O5S/c19-13-6-5-12(10-15(13)29(26,27)23-8-1-2-9-23)18(25)28-11-16(24)22-14-4-3-7-21-17(14)20/h3-7,10H,1-2,8-9,11H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1829 kcal/mol

Physical Properties
Molecular Weight: 458.322 g/mol	logS: -4.75068	SlogP: 2.9684	Reactive groups: 0

Topological Properties
Globularity: 0.0473018	Sterimol/B1: 2.55815	Sterimol/B2: 3.96246	Sterimol/B3: 4.96438
Sterimol/B4: 6.46033	Sterimol/L: 20.6053

Surface and Volume Properties
Accessible surface: 676.372	Positive charged surface: 362.717	Negative charged surface: 313.655	Volume: 369.625
Hydrophobic surface: 518.682	Hydrophilic surface: 157.69

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.