MMsINC Database Search


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MMsINC code: MMs00199615

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H21ClN2O3S/c1-3-21(4-2)25(23,24)17-12-15(10-11-16(17)19)18(22)20-13-14-8-6-5-7-9-14/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)=50.7787 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -4.60118	SlogP: 3.5669	Reactive groups: 0

Topological Properties
Globularity: 0.0651155	Sterimol/B1: 2.9487	Sterimol/B2: 3.0187	Sterimol/B3: 5.51641
Sterimol/B4: 6.25478	Sterimol/L: 17.8572

Surface and Volume Properties
Accessible surface: 611.862	Positive charged surface: 337.618	Negative charged surface: 274.244	Volume: 346.25
Hydrophobic surface: 475.076	Hydrophilic surface: 136.786

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.