MMsINC Database Search


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MMsINC code: MMs01671401

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂S

SMILES:

Clc1ccccc1NC(CNS(=O)(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19ClN2O2S/c21-18-13-7-8-14-19(18)23-20(16-9-3-1-4-10-16)15-22-26(24,25)17-11-5-2-6-12-17/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)=77.4759 kcal/mol

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

Topological Properties
Globularity: 0.157101	Sterimol/B1: 2.42915	Sterimol/B2: 3.46092	Sterimol/B3: 5.66438
Sterimol/B4: 9.30132	Sterimol/L: 15.2087

Surface and Volume Properties
Accessible surface: 639.136	Positive charged surface: 297.261	Negative charged surface: 341.875	Volume: 351.625
Hydrophobic surface: 563.573	Hydrophilic surface: 75.563

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.