MMsINC Database Search


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MMsINC code: MMs02032145

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1ccc(NC(=O)c2ccc(S(=O)(=O)N(CCCC)C)cc2)cc1

InChI:

InChI=1/C18H21ClN2O3S/c1-3-4-13-21(2)25(23,24)17-11-5-14(6-12-17)18(22)20-16-9-7-15(19)8-10-16/h5-12H,3-4,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4953 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -5.04692	SlogP: 4.0129	Reactive groups: 0

Topological Properties
Globularity: 0.0532126	Sterimol/B1: 2.51503	Sterimol/B2: 2.97144	Sterimol/B3: 4.74478
Sterimol/B4: 8.79389	Sterimol/L: 17.8468

Surface and Volume Properties
Accessible surface: 628.091	Positive charged surface: 343.44	Negative charged surface: 284.65	Volume: 346.75
Hydrophobic surface: 511.859	Hydrophilic surface: 116.232

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.