MMsINC Database Search


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MMsINC code: MMs00863679

Type: Neutral
Formula: C₂₂H₂₀ClFN₂O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1ccc(F)cc1)Cc1ccccc1

InChI:

InChI=1/C22H20ClFN2O3S/c23-19-8-6-17(7-9-19)14-25-22(27)16-26(15-18-4-2-1-3-5-18)30(28,29)21-12-10-20(24)11-13-21/h1-13H,14-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3238 kcal/mol

Physical Properties
Molecular Weight: 446.93 g/mol	logS: -6.03608	SlogP: 4.5192	Reactive groups: 0

Topological Properties
Globularity: 0.0727569	Sterimol/B1: 2.32975	Sterimol/B2: 3.45026	Sterimol/B3: 3.91647
Sterimol/B4: 10.9858	Sterimol/L: 18.3886

Surface and Volume Properties
Accessible surface: 682.965	Positive charged surface: 337.69	Negative charged surface: 345.275	Volume: 395.25
Hydrophobic surface: 602.91	Hydrophilic surface: 80.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.