MMsINC Database Search


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MMsINC code: MMs00516489

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NCC(Nc2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C20H19ClN2O2S/c21-17-11-13-19(14-12-17)26(24,25)22-15-20(16-7-3-1-4-8-16)23-18-9-5-2-6-10-18/h1-14,20,22-23H,15H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6273 kcal/mol

Physical Properties
Molecular Weight: 386.903 g/mol	logS: -5.31585	SlogP: 4.5672	Reactive groups: 0

Topological Properties
Globularity: 0.15541	Sterimol/B1: 2.4376	Sterimol/B2: 3.63095	Sterimol/B3: 5.63918
Sterimol/B4: 9.27177	Sterimol/L: 16.2396

Surface and Volume Properties
Accessible surface: 645.436	Positive charged surface: 297.612	Negative charged surface: 347.823	Volume: 352.875
Hydrophobic surface: 562.895	Hydrophilic surface: 82.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.