MMsINC Database Search


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MMsINC code: MMs00863246

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C21H25ClN2O4S/c22-17-8-6-16(7-9-17)14-23-21(25)15-28-19-10-12-20(13-11-19)29(26,27)24-18-4-2-1-3-5-18/h6-13,18,24H,1-5,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0301 kcal/mol

Physical Properties
Molecular Weight: 436.96 g/mol	logS: -5.41914	SlogP: 3.9126	Reactive groups: 0

Topological Properties
Globularity: 0.050014	Sterimol/B1: 2.95817	Sterimol/B2: 4.09561	Sterimol/B3: 5.17064
Sterimol/B4: 6.85367	Sterimol/L: 19.9089

Surface and Volume Properties
Accessible surface: 724.695	Positive charged surface: 415.779	Negative charged surface: 308.915	Volume: 395
Hydrophobic surface: 584.535	Hydrophilic surface: 140.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.