MMsINC Database Search


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MMsINC code: MMs01501330

Type: Neutral
Formula: C₂₃H₂₂ClFN₂O₄S

SMILES:

Clc1ccc(cc1)CCNC(=O)CN(S(=O)(=O)c1ccc(F)cc1)c1ccccc1OC

InChI:

InChI=1/C23H22ClFN2O4S/c1-31-22-5-3-2-4-21(22)27(32(29,30)20-12-10-19(25)11-13-20)16-23(28)26-15-14-17-6-8-18(24)9-7-17/h2-13H,14-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.051 kcal/mol

Physical Properties
Molecular Weight: 476.956 g/mol	logS: -6.20389	SlogP: 4.04187	Reactive groups: 0

Topological Properties
Globularity: 0.0704619	Sterimol/B1: 2.24013	Sterimol/B2: 2.9313	Sterimol/B3: 5.73214
Sterimol/B4: 9.46158	Sterimol/L: 20.3721

Surface and Volume Properties
Accessible surface: 732.848	Positive charged surface: 399.491	Negative charged surface: 333.357	Volume: 420
Hydrophobic surface: 654.927	Hydrophilic surface: 77.921

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.