MMsINC Database Search


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MMsINC code: MMs02774996

Type: Neutral
Formula: C₂₃H₂₂ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)Nc2cc3c4c(n(c3cc2)CC)cccc4)C)cc1

InChI:

InChI=1/C23H22ClN3O3S/c1-3-27-21-7-5-4-6-19(21)20-14-17(10-13-22(20)27)25-23(28)15-26(2)31(29,30)18-11-8-16(24)9-12-18/h4-14H,3,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0602 kcal/mol

Physical Properties
Molecular Weight: 455.966 g/mol	logS: -6.38696	SlogP: 4.9934	Reactive groups: 0

Topological Properties
Globularity: 0.0590419	Sterimol/B1: 3.32221	Sterimol/B2: 4.21037	Sterimol/B3: 4.22787
Sterimol/B4: 8.16377	Sterimol/L: 16.627

Surface and Volume Properties
Accessible surface: 641.847	Positive charged surface: 347.491	Negative charged surface: 282.823	Volume: 413
Hydrophobic surface: 528.101	Hydrophilic surface: 113.746

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: 0

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Ions/Tautomers related molecules: no related molecules available.