MMsINC Database Search


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MMsINC code: MMs01640050

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1ccc(cc1)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5291 kcal/mol

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

Topological Properties
Globularity: 0.092966	Sterimol/B1: 2.92301	Sterimol/B2: 2.94417	Sterimol/B3: 5.8178
Sterimol/B4: 6.90902	Sterimol/L: 18.8229

Surface and Volume Properties
Accessible surface: 631.561	Positive charged surface: 355.169	Negative charged surface: 276.393	Volume: 345.5
Hydrophobic surface: 474.106	Hydrophilic surface: 157.455

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.