MMsINC Database Search


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MMsINC code: MMs02723550

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCCCCC1

InChI:

InChI=1/C21H25ClN2O4S/c22-19-14-18(29(26,27)23-15-17-8-4-3-5-9-17)10-11-20(19)28-16-21(25)24-12-6-1-2-7-13-24/h3-5,8-11,14,23H,1-2,6-7,12-13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2432 kcal/mol

Physical Properties
Molecular Weight: 436.96 g/mol	logS: -4.79793	SlogP: 3.8663	Reactive groups: 0

Topological Properties
Globularity: 0.0524362	Sterimol/B1: 3.07598	Sterimol/B2: 4.62357	Sterimol/B3: 4.92908
Sterimol/B4: 7.14756	Sterimol/L: 20.8511

Surface and Volume Properties
Accessible surface: 711.695	Positive charged surface: 400.998	Negative charged surface: 310.697	Volume: 394.75
Hydrophobic surface: 596.566	Hydrophilic surface: 115.129

Pharmacophoric Properties
Hydrogen bond donors: 1	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.