MMsINC Database Search


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MMsINC code: MMs02779278

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₄S

SMILES:

Clc1cc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)ccc1C

InChI:

InChI=1/C21H25ClN2O4S/c1-15-7-8-17(13-20(15)22)23-21(25)14-28-18-9-11-19(12-10-18)29(26,27)24-16-5-3-2-4-6-16/h7-13,16,24H,2-6,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4411 kcal/mol

Physical Properties
Molecular Weight: 436.96 g/mol	logS: -5.63557	SlogP: 4.27692	Reactive groups: 0

Topological Properties
Globularity: 0.0329131	Sterimol/B1: 3.24992	Sterimol/B2: 4.33888	Sterimol/B3: 4.70076
Sterimol/B4: 6.17089	Sterimol/L: 20.5685

Surface and Volume Properties
Accessible surface: 714.564	Positive charged surface: 413.382	Negative charged surface: 301.182	Volume: 395.375
Hydrophobic surface: 583.039	Hydrophilic surface: 131.525

Pharmacophoric Properties
Hydrogen bond donors: 2	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.