MMsINC Database Search


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MMsINC code: MMs01068171

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCc2occc2)cc1

InChI:

InChI=1/C20H19ClN2O4S/c21-16-8-10-18(11-9-16)28(25,26)23-19(13-15-5-2-1-3-6-15)20(24)22-14-17-7-4-12-27-17/h1-12,19,23H,13-14H2,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5948 kcal/mol

Physical Properties
Molecular Weight: 418.901 g/mol	logS: -5.47856	SlogP: 3.40537	Reactive groups: 0

Topological Properties
Globularity: 0.19406	Sterimol/B1: 2.097	Sterimol/B2: 3.34367	Sterimol/B3: 5.3241
Sterimol/B4: 11.0848	Sterimol/L: 14.4786

Surface and Volume Properties
Accessible surface: 654.964	Positive charged surface: 309.623	Negative charged surface: 345.34	Volume: 366.75
Hydrophobic surface: 553.251	Hydrophilic surface: 101.713

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.