MMsINC Database Search


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MMsINC code: MMs00395226

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₃S

SMILES:

Clc1ccccc1S(=O)(=O)N1CCC(NC(=O)C2CCCCC2)CC1

InChI:

InChI=1/C18H25ClN2O3S/c19-16-8-4-5-9-17(16)25(23,24)21-12-10-15(11-13-21)20-18(22)14-6-2-1-3-7-14/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8408 kcal/mol

Physical Properties
Molecular Weight: 384.928 g/mol	logS: -4.6122	SlogP: 3.1896	Reactive groups: 0

Topological Properties
Globularity: 0.0968556	Sterimol/B1: 3.14713	Sterimol/B2: 3.30544	Sterimol/B3: 5.13815
Sterimol/B4: 7.07404	Sterimol/L: 16.1382

Surface and Volume Properties
Accessible surface: 602.131	Positive charged surface: 388.709	Negative charged surface: 213.422	Volume: 348.375
Hydrophobic surface: 514.356	Hydrophilic surface: 87.775

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.