MMsINC Database Search


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MMsINC code: MMs02780417

Type: Neutral
Formula: C₂₃H₂₂ClFN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)CC(=O)Nc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C23H22ClFN2O3S/c1-16-3-10-21(13-17(16)2)26-23(28)15-27(14-18-4-8-20(25)9-5-18)31(29,30)22-11-6-19(24)7-12-22/h3-13H,14-15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5637 kcal/mol

Physical Properties
Molecular Weight: 460.957 g/mol	logS: -7.03988	SlogP: 5.19194	Reactive groups: 0

Topological Properties
Globularity: 0.0878132	Sterimol/B1: 2.71921	Sterimol/B2: 4.97043	Sterimol/B3: 5.82594
Sterimol/B4: 8.29604	Sterimol/L: 17.573

Surface and Volume Properties
Accessible surface: 708.116	Positive charged surface: 352.379	Negative charged surface: 355.737	Volume: 408.875
Hydrophobic surface: 629.711	Hydrophilic surface: 78.405

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.