MMsINC Database Search


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MMsINC code: MMs01501329

Type: Neutral
Formula: C₂₂H₂₀ClFN₂O₄S

SMILES:

Clc1cc(ccc1)CNC(=O)CN(S(=O)(=O)c1ccc(F)cc1)c1ccccc1OC

InChI:

InChI=1/C22H20ClFN2O4S/c1-30-21-8-3-2-7-20(21)26(31(28,29)19-11-9-18(24)10-12-19)15-22(27)25-14-16-5-4-6-17(23)13-16/h2-13H,14-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.482 kcal/mol

Physical Properties
Molecular Weight: 462.929 g/mol	logS: -6.14242	SlogP: 4.2658	Reactive groups: 0

Topological Properties
Globularity: 0.103477	Sterimol/B1: 2.22235	Sterimol/B2: 2.36498	Sterimol/B3: 6.24112
Sterimol/B4: 10.3794	Sterimol/L: 17.4428

Surface and Volume Properties
Accessible surface: 707.672	Positive charged surface: 377.146	Negative charged surface: 330.526	Volume: 401.125
Hydrophobic surface: 627.217	Hydrophilic surface: 80.455

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.