MMsINC Database Search


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MMsINC code: MMs00159393

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)COc2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6934 kcal/mol

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

Topological Properties
Globularity: 0.0529032	Sterimol/B1: 2.91833	Sterimol/B2: 4.03994	Sterimol/B3: 4.83585
Sterimol/B4: 7.41351	Sterimol/L: 19.8975

Surface and Volume Properties
Accessible surface: 674.941	Positive charged surface: 391.753	Negative charged surface: 283.188	Volume: 371.375
Hydrophobic surface: 568.23	Hydrophilic surface: 106.711

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.