MMsINC Database Search


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MMsINC code: MMs02749190

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1

InChI:

InChI=1/C20H23ClN2O4S/c1-14-12-15(21)6-11-19(14)22-20(24)13-27-17-7-9-18(10-8-17)28(25,26)23-16-4-2-3-5-16/h6-12,16,23H,2-5,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2138 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -5.12035	SlogP: 3.88682	Reactive groups: 0

Topological Properties
Globularity: 0.036148	Sterimol/B1: 2.28475	Sterimol/B2: 3.5912	Sterimol/B3: 4.36076
Sterimol/B4: 7.70498	Sterimol/L: 21.4198

Surface and Volume Properties
Accessible surface: 693.368	Positive charged surface: 387.553	Negative charged surface: 305.815	Volume: 378.875
Hydrophobic surface: 575.432	Hydrophilic surface: 117.936

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.