MMsINC Database Search


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MMsINC code: MMs00210567

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅S

SMILES:

Clc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1

InChI:

InChI=1/C19H21ClN2O5S/c1-26-16-6-8-18(9-7-16)28(24,25)22-12-10-21(11-13-22)19(23)14-27-17-4-2-15(20)3-5-17/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6757 kcal/mol

Physical Properties
Molecular Weight: 424.905 g/mol	logS: -4.14325	SlogP: 2.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0724722	Sterimol/B1: 2.34014	Sterimol/B2: 3.0349	Sterimol/B3: 6.22159
Sterimol/B4: 7.04609	Sterimol/L: 20.6758

Surface and Volume Properties
Accessible surface: 671.22	Positive charged surface: 389.638	Negative charged surface: 281.582	Volume: 371.25
Hydrophobic surface: 566.362	Hydrophilic surface: 104.858

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.