MMsINC Database Search


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MMsINC code: MMs03174418

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1ccccc1NC1CCN(S(=O)(=O)c2cc3c(cc2)cccc3)CC1

InChI:

InChI=1/C21H21ClN2O2S/c22-20-7-3-4-8-21(20)23-18-11-13-24(14-12-18)27(25,26)19-10-9-16-5-1-2-6-17(16)15-19/h1-10,15,18,23H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1909 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -6.05379	SlogP: 4.7584	Reactive groups: 0

Topological Properties
Globularity: 0.0580263	Sterimol/B1: 2.78697	Sterimol/B2: 3.18713	Sterimol/B3: 5.19004
Sterimol/B4: 6.63618	Sterimol/L: 18.9008

Surface and Volume Properties
Accessible surface: 640.034	Positive charged surface: 325.034	Negative charged surface: 303.929	Volume: 365
Hydrophobic surface: 579.75	Hydrophilic surface: 60.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.