MMsINC Database Search


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MMsINC code: MMs01416422

Type: Neutral
Formula: C₂₀H₂₂ClNO₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(OCCOc1ccc(cc1)C)=O

InChI:

InChI=1/C20H22ClNO5S/c1-15-4-7-17(8-5-15)26-12-13-27-20(23)16-6-9-18(21)19(14-16)28(24,25)22-10-2-3-11-22/h4-9,14H,2-3,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.711 kcal/mol

Physical Properties
Molecular Weight: 423.917 g/mol	logS: -5.28548	SlogP: 3.66872	Reactive groups: 0

Topological Properties
Globularity: 0.050246	Sterimol/B1: 2.58934	Sterimol/B2: 4.34827	Sterimol/B3: 4.47927
Sterimol/B4: 6.86525	Sterimol/L: 20.431

Surface and Volume Properties
Accessible surface: 690.882	Positive charged surface: 411.985	Negative charged surface: 278.897	Volume: 375.375
Hydrophobic surface: 593.383	Hydrophilic surface: 97.499

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.