MMsINC Database Search


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MMsINC code: MMs01758067

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2c(OC)cccc2OC)cc1

InChI:

InChI=1/C19H21ClN2O5S/c1-26-16-4-3-5-17(27-2)18(16)19(23)21-10-12-22(13-11-21)28(24,25)15-8-6-14(20)7-9-15/h3-9H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.667 kcal/mol

Physical Properties
Molecular Weight: 424.905 g/mol	logS: -4.11681	SlogP: 2.5039	Reactive groups: 0

Topological Properties
Globularity: 0.105828	Sterimol/B1: 2.56867	Sterimol/B2: 3.29114	Sterimol/B3: 5.01751
Sterimol/B4: 7.77736	Sterimol/L: 17.4593

Surface and Volume Properties
Accessible surface: 653.966	Positive charged surface: 399.119	Negative charged surface: 254.847	Volume: 370.5
Hydrophobic surface: 564.985	Hydrophilic surface: 88.981

Pharmacophoric Properties
Hydrogen bond donors: 0	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.