MMsINC Database Search


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MMsINC code: MMs01994024

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1cc2c(ncc(S(=O)(=O)c3ccccc3)c2N2CCC3(OCCO3)CC2)cc1

InChI:

InChI=1/C22H21ClN2O4S/c23-16-6-7-19-18(14-16)21(25-10-8-22(9-11-25)28-12-13-29-22)20(15-24-19)30(26,27)17-4-2-1-3-5-17/h1-7,14-15H,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.056 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -5.64213	SlogP: 4.0643	Reactive groups: 0

Topological Properties
Globularity: 0.194627	Sterimol/B1: 2.22097	Sterimol/B2: 2.28994	Sterimol/B3: 5.98277
Sterimol/B4: 11.0035	Sterimol/L: 13.1519

Surface and Volume Properties
Accessible surface: 606.293	Positive charged surface: 349.102	Negative charged surface: 253.706	Volume: 383
Hydrophobic surface: 514.148	Hydrophilic surface: 92.145

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.