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MMsINC code: MMs02064456

Type: Neutral
Formula: C₁₇H₂₄ClN₃O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C17H24ClN3O4S/c18-15-4-3-14(13-16(15)26(23,24)21-6-1-2-7-21)17(22)19-5-8-20-9-11-25-12-10-20/h3-4,13H,1-2,5-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1567 kcal/mol

Physical Properties
Molecular Weight: 401.915 g/mol	logS: -2.92061	SlogP: 1.1865	Reactive groups: 0

Topological Properties
Globularity: 0.0522389	Sterimol/B1: 3.18348	Sterimol/B2: 4.1396	Sterimol/B3: 4.33735
Sterimol/B4: 5.73628	Sterimol/L: 19.5236

Surface and Volume Properties
Accessible surface: 638.441	Positive charged surface: 440.614	Negative charged surface: 197.828	Volume: 352.875
Hydrophobic surface: 526.238	Hydrophilic surface: 112.203

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

MMs02064457
IFLAB-ZINC04839121