MMsINC Database Search


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MMsINC code: MMs01507531

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)NCc1sccc1

InChI:

InChI=1/C17H19ClN2O3S2/c18-15-7-6-13(17(21)19-12-14-5-4-10-24-14)11-16(15)25(22,23)20-8-2-1-3-9-20/h4-7,10-11H,1-3,8-9,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.193 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -4.50758	SlogP: 3.7725	Reactive groups: 0

Topological Properties
Globularity: 0.0551645	Sterimol/B1: 2.46652	Sterimol/B2: 4.09645	Sterimol/B3: 4.938
Sterimol/B4: 5.6035	Sterimol/L: 19.0321

Surface and Volume Properties
Accessible surface: 616.543	Positive charged surface: 327.256	Negative charged surface: 289.287	Volume: 341.875
Hydrophobic surface: 515.744	Hydrophilic surface: 100.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.