MMsINC Database Search


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MMsINC code: MMs01416427

Type: Neutral
Formula: C₂₀H₂₂ClNO₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(OCCOc1cc(ccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8589 kcal/mol

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

Topological Properties
Globularity: 0.0542871	Sterimol/B1: 2.01505	Sterimol/B2: 3.53931	Sterimol/B3: 5.12678
Sterimol/B4: 8.26758	Sterimol/L: 19.3439

Surface and Volume Properties
Accessible surface: 695.135	Positive charged surface: 412.691	Negative charged surface: 282.444	Volume: 375.75
Hydrophobic surface: 596.052	Hydrophilic surface: 99.083

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.