MMsINC Database Search


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MMsINC code: MMs01263694

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccccc1)CC(=O)NC1CC1

InChI:

InChI=1/C18H19ClN2O3S/c19-17-9-5-4-6-14(17)12-21(13-18(22)20-15-10-11-15)25(23,24)16-7-2-1-3-8-16/h1-9,15H,10-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5693 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -4.52558	SlogP: 3.0759	Reactive groups: 0

Topological Properties
Globularity: 0.110618	Sterimol/B1: 2.62118	Sterimol/B2: 3.02288	Sterimol/B3: 4.76757
Sterimol/B4: 9.25943	Sterimol/L: 14.3026

Surface and Volume Properties
Accessible surface: 596.743	Positive charged surface: 327.618	Negative charged surface: 269.125	Volume: 339.625
Hydrophobic surface: 479.864	Hydrophilic surface: 116.879

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.