MMsINC Database Search


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MMsINC code: MMs02950079

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)N2CCOCC2)ccc1OC

InChI:

InChI=1/C17H23ClN2O5S/c1-24-16-5-4-14(11-15(16)18)26(22,23)20-6-2-3-13(12-20)17(21)19-7-9-25-10-8-19/h4-5,11,13H,2-3,6-10,12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4257 kcal/mol

Physical Properties
Molecular Weight: 402.899 g/mol	logS: -2.75003	SlogP: 1.6081	Reactive groups: 0

Topological Properties
Globularity: 0.168048	Sterimol/B1: 2.04311	Sterimol/B2: 2.99555	Sterimol/B3: 5.80467
Sterimol/B4: 9.02381	Sterimol/L: 14.471

Surface and Volume Properties
Accessible surface: 593.249	Positive charged surface: 394.056	Negative charged surface: 199.193	Volume: 350.5
Hydrophobic surface: 490.156	Hydrophilic surface: 103.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.