MMsINC Database Search


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MMsINC code: MMs02954392

Type: Neutral
Formula: C₂₂H₂₀ClFN₂O₃S₂

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2ccc(cc2)CSc2ccccc2)ccc1F

InChI:

InChI=1/C22H20ClFN2O3S2/c1-31(28,29)26(18-11-12-21(24)20(23)13-18)14-22(27)25-17-9-7-16(8-10-17)15-30-19-5-3-2-4-6-19/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)=104.698 kcal/mol

Physical Properties
Molecular Weight: 478.996 g/mol	logS: -7.11344	SlogP: 5.4425	Reactive groups: 0

Topological Properties
Globularity: 0.0489752	Sterimol/B1: 2.54072	Sterimol/B2: 3.54048	Sterimol/B3: 5.28708
Sterimol/B4: 8.50595	Sterimol/L: 20.6522

Surface and Volume Properties
Accessible surface: 739.506	Positive charged surface: 350.445	Negative charged surface: 389.06	Volume: 411.875
Hydrophobic surface: 618.268	Hydrophilic surface: 121.238

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.