MMsINC Database Search


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MMsINC code: MMs01416884

Type: Neutral
Formula: C₂₁H₂₄ClNO₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(OCc1ccccc1OCC)=O

InChI:

InChI=1/C21H24ClNO5S/c1-2-27-19-9-5-4-8-17(19)15-28-21(24)16-10-11-18(22)20(14-16)29(25,26)23-12-6-3-7-13-23/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0835 kcal/mol

Physical Properties
Molecular Weight: 437.944 g/mol	logS: -5.3141	SlogP: 4.5367	Reactive groups: 0

Topological Properties
Globularity: 0.030235	Sterimol/B1: 2.0376	Sterimol/B2: 3.92621	Sterimol/B3: 4.13915
Sterimol/B4: 8.45968	Sterimol/L: 19.8671

Surface and Volume Properties
Accessible surface: 697.291	Positive charged surface: 414.504	Negative charged surface: 282.787	Volume: 391.25
Hydrophobic surface: 578.657	Hydrophilic surface: 118.634

Pharmacophoric Properties
Hydrogen bond donors: 0	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.