MMsINC Database Search


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MMsINC code: MMs02772058

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

Clc1ccc(N(S(=O)(=O)C)C(C(=O)Nc2ccccc2C(OC)=O)C)cc1

InChI:

InChI=1/C18H19ClN2O5S/c1-12(21(27(3,24)25)14-10-8-13(19)9-11-14)17(22)20-16-7-5-4-6-15(16)18(23)26-2/h4-12H,1-3H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.879 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.7381	SlogP: 2.9198	Reactive groups: 0

Topological Properties
Globularity: 0.242505	Sterimol/B1: 2.983	Sterimol/B2: 5.05551	Sterimol/B3: 6.45648
Sterimol/B4: 7.37152	Sterimol/L: 14.0507

Surface and Volume Properties
Accessible surface: 627.908	Positive charged surface: 344.516	Negative charged surface: 283.392	Volume: 354.5
Hydrophobic surface: 515.165	Hydrophilic surface: 112.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.