MMsINC Database Search


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MMsINC code: MMs01361750

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S₂

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)c1ccc(NS(=O)(=O)c2sccc2)cc1

InChI:

InChI=1/C21H20ClN3O3S2/c22-18-4-1-2-5-19(18)24-11-13-25(14-12-24)21(26)16-7-9-17(10-8-16)23-30(27,28)20-6-3-15-29-20/h1-10,15,23H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.492 kcal/mol

Physical Properties
Molecular Weight: 461.994 g/mol	logS: -5.65675	SlogP: 4.1647	Reactive groups: 0

Topological Properties
Globularity: 0.0715521	Sterimol/B1: 3.41144	Sterimol/B2: 3.73264	Sterimol/B3: 5.78572
Sterimol/B4: 5.90446	Sterimol/L: 19.8729

Surface and Volume Properties
Accessible surface: 684.277	Positive charged surface: 342.67	Negative charged surface: 341.607	Volume: 395.5
Hydrophobic surface: 558.292	Hydrophilic surface: 125.985

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.