MMsINC Database Search


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MMsINC code: MMs02774040

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)COc1ccc(S(=O)(=O)N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-26(16-19-5-3-2-4-6-19)31(28,29)22-13-11-21(12-14-22)30-17-23(27)25-15-18-7-9-20(24)10-8-18/h2-14H,15-17H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0449 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -5.79148	SlogP: 4.3887	Reactive groups: 0

Topological Properties
Globularity: 0.027275	Sterimol/B1: 2.44954	Sterimol/B2: 3.88634	Sterimol/B3: 4.02388
Sterimol/B4: 6.63559	Sterimol/L: 24.8203

Surface and Volume Properties
Accessible surface: 754.923	Positive charged surface: 409.539	Negative charged surface: 345.383	Volume: 417.125
Hydrophobic surface: 640.72	Hydrophilic surface: 114.203

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.