MMsINC Database Search


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MMsINC code: MMs01416676

Type: Neutral
Formula: C₂₁H₂₄ClNO₆S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(OCCOc1ccc(OC)cc1)=O

InChI:

InChI=1/C21H24ClNO6S/c1-27-17-6-8-18(9-7-17)28-13-14-29-21(24)16-5-10-19(22)20(15-16)30(25,26)23-11-3-2-4-12-23/h5-10,15H,2-4,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3934 kcal/mol

Physical Properties
Molecular Weight: 453.943 g/mol	logS: -5.06371	SlogP: 3.759	Reactive groups: 0

Topological Properties
Globularity: 0.044743	Sterimol/B1: 3.03407	Sterimol/B2: 4.25191	Sterimol/B3: 4.74063
Sterimol/B4: 6.26794	Sterimol/L: 22.4772

Surface and Volume Properties
Accessible surface: 724.154	Positive charged surface: 462.103	Negative charged surface: 262.051	Volume: 395
Hydrophobic surface: 620.493	Hydrophilic surface: 103.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.