MMsINC Database Search


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MMsINC code: MMs00160363

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2cc(ccc2)C)CC(=O)NCc2occc2)cc1

InChI:

InChI=1/C21H21ClN2O4S/c1-16-4-2-5-17(12-16)14-24(15-21(25)23-13-19-6-3-11-28-19)29(26,27)20-9-7-18(22)8-10-20/h2-12H,13-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1542 kcal/mol

Physical Properties
Molecular Weight: 432.928 g/mol	logS: -5.96659	SlogP: 4.28152	Reactive groups: 0

Topological Properties
Globularity: 0.089526	Sterimol/B1: 2.29901	Sterimol/B2: 2.49132	Sterimol/B3: 5.12755
Sterimol/B4: 11.5436	Sterimol/L: 17.3741

Surface and Volume Properties
Accessible surface: 685.992	Positive charged surface: 347.509	Negative charged surface: 338.483	Volume: 386.75
Hydrophobic surface: 590.138	Hydrophilic surface: 95.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.