MMsINC Database Search


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MMsINC code: MMs02783921

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C21H19ClN2O3S/c1-16-7-11-18(12-8-16)23-21(25)15-24(19-13-9-17(22)10-14-19)28(26,27)20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.776 kcal/mol

Physical Properties
Molecular Weight: 414.913 g/mol	logS: -6.32694	SlogP: 4.48242	Reactive groups: 0

Topological Properties
Globularity: 0.211297	Sterimol/B1: 3.62614	Sterimol/B2: 4.72358	Sterimol/B3: 6.36097
Sterimol/B4: 6.6844	Sterimol/L: 15.8929

Surface and Volume Properties
Accessible surface: 640.957	Positive charged surface: 318.679	Negative charged surface: 322.278	Volume: 372.125
Hydrophobic surface: 556.848	Hydrophilic surface: 84.109

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.