MMsINC Database Search


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MMsINC code: MMs02932248

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₄S

SMILES:

Clc1cc(ccc1)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCCCOC

InChI:

InChI=1/C20H25ClN2O4S/c1-16-7-9-19(10-8-16)28(25,26)23(14-17-5-3-6-18(21)13-17)15-20(24)22-11-4-12-27-2/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4667 kcal/mol

Physical Properties
Molecular Weight: 424.949 g/mol	logS: -4.79153	SlogP: 3.25842	Reactive groups: 0

Topological Properties
Globularity: 0.0588821	Sterimol/B1: 2.38474	Sterimol/B2: 2.54659	Sterimol/B3: 5.03313
Sterimol/B4: 11.9331	Sterimol/L: 19.4681

Surface and Volume Properties
Accessible surface: 707.101	Positive charged surface: 435.539	Negative charged surface: 271.562	Volume: 392.375
Hydrophobic surface: 613.576	Hydrophilic surface: 93.525

Pharmacophoric Properties
Hydrogen bond donors: 1	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.