MMsINC Database Search


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MMsINC code: MMs00420612

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCC(C)C)cc1

InChI:

InChI=1/C20H25ClN2O3S/c1-16(2)14-22-20(24)15-23(13-12-17-6-4-3-5-7-17)27(25,26)19-10-8-18(21)9-11-19/h3-11,16H,12-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5813 kcal/mol

Physical Properties
Molecular Weight: 408.95 g/mol	logS: -4.76542	SlogP: 3.34557	Reactive groups: 0

Topological Properties
Globularity: 0.117255	Sterimol/B1: 2.50606	Sterimol/B2: 4.53462	Sterimol/B3: 4.79432
Sterimol/B4: 11.0711	Sterimol/L: 16.6803

Surface and Volume Properties
Accessible surface: 678.465	Positive charged surface: 373.503	Negative charged surface: 304.962	Volume: 382.625
Hydrophobic surface: 561.529	Hydrophilic surface: 116.936

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.