MMsINC Database Search


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MMsINC code: MMs02777415

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C23H23ClN2O4S/c1-2-30-21-12-14-22(15-13-21)31(28,29)26(20-6-4-3-5-7-20)17-23(27)25-16-18-8-10-19(24)11-9-18/h3-15H,2,16-17H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0209 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.17465	SlogP: 4.5168	Reactive groups: 0

Topological Properties
Globularity: 0.0774829	Sterimol/B1: 2.82721	Sterimol/B2: 3.49238	Sterimol/B3: 5.3516
Sterimol/B4: 11.1523	Sterimol/L: 19.7575

Surface and Volume Properties
Accessible surface: 748.609	Positive charged surface: 407.452	Negative charged surface: 341.158	Volume: 416.75
Hydrophobic surface: 630.245	Hydrophilic surface: 118.364

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: 0

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Ions/Tautomers related molecules: no related molecules available.