MMsINC Database Search


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MMsINC code: MMs00863660

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NCC(Nc2ccc(cc2)C)c2ccccc2)cc1

InChI:

InChI=1/C21H21ClN2O2S/c1-16-7-11-19(12-8-16)24-21(17-5-3-2-4-6-17)15-23-27(25,26)20-13-9-18(22)10-14-20/h2-14,21,23-24H,15H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3132 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.78977	SlogP: 4.87562	Reactive groups: 0

Topological Properties
Globularity: 0.113718	Sterimol/B1: 3.04976	Sterimol/B2: 3.18399	Sterimol/B3: 5.25361
Sterimol/B4: 8.9966	Sterimol/L: 18.338

Surface and Volume Properties
Accessible surface: 676.297	Positive charged surface: 326.544	Negative charged surface: 349.753	Volume: 372
Hydrophobic surface: 592.724	Hydrophilic surface: 83.573

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.