MMsINC Database Search


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MMsINC code: MMs00395227

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₃S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(NC(=O)C3CCCCC3)CC2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7814 kcal/mol

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

Topological Properties
Globularity: 0.0560888	Sterimol/B1: 2.52125	Sterimol/B2: 3.7626	Sterimol/B3: 4.41832
Sterimol/B4: 5.75013	Sterimol/L: 19.2439

Surface and Volume Properties
Accessible surface: 625.5	Positive charged surface: 380.088	Negative charged surface: 245.412	Volume: 351.875
Hydrophobic surface: 538.904	Hydrophilic surface: 86.596

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.