MMsINC Database Search


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MMsINC code: MMs00437399

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NC1CCCC1

InChI:

InChI=1/C17H23ClN2O5S/c18-15-11-14(26(22,23)20-7-9-24-10-8-20)5-6-16(15)25-12-17(21)19-13-3-1-2-4-13/h5-6,11,13H,1-4,7-10,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9215 kcal/mol

Physical Properties
Molecular Weight: 402.899 g/mol	logS: -3.50308	SlogP: 1.7985	Reactive groups: 0

Topological Properties
Globularity: 0.0325417	Sterimol/B1: 3.08874	Sterimol/B2: 4.27237	Sterimol/B3: 4.68241
Sterimol/B4: 5.87172	Sterimol/L: 19.5845

Surface and Volume Properties
Accessible surface: 650.04	Positive charged surface: 426.776	Negative charged surface: 223.265	Volume: 352.5
Hydrophobic surface: 537.025	Hydrophilic surface: 113.015

Pharmacophoric Properties
Hydrogen bond donors: 1	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.