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MMsINC code: MMs01640052

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1cc(ccc1)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N

InChI:

InChI=1/C18H19ClN2O4S/c19-14-5-3-4-13(10-14)12-25-17-7-6-15(11-16(17)18(20)22)26(23,24)21-8-1-2-9-21/h3-7,10-11H,1-2,8-9,12H2,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7649 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -4.65551	SlogP: 3.0688	Reactive groups: 0

Topological Properties
Globularity: 0.0940669	Sterimol/B1: 2.48125	Sterimol/B2: 3.04865	Sterimol/B3: 6.3126
Sterimol/B4: 6.7929	Sterimol/L: 18.0367

Surface and Volume Properties
Accessible surface: 631.521	Positive charged surface: 352.574	Negative charged surface: 278.947	Volume: 343.5
Hydrophobic surface: 474.589	Hydrophilic surface: 156.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.