MMsINC Database Search


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MMsINC code: MMs02780987

Type: Neutral
Formula: C₂₂H₂₀ClFN₂O₃S

SMILES:

Clc1cc(C)c(NC(=O)CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc2)cc1

InChI:

InChI=1/C22H20ClFN2O3S/c1-16-13-18(23)7-12-21(16)25-22(27)15-26(14-17-5-3-2-4-6-17)30(28,29)20-10-8-19(24)9-11-20/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)=86.6197 kcal/mol

Physical Properties
Molecular Weight: 446.93 g/mol	logS: -6.25251	SlogP: 4.88352	Reactive groups: 0

Topological Properties
Globularity: 0.0724721	Sterimol/B1: 2.21203	Sterimol/B2: 3.88128	Sterimol/B3: 3.985
Sterimol/B4: 10.6594	Sterimol/L: 17.4803

Surface and Volume Properties
Accessible surface: 662.297	Positive charged surface: 313.881	Negative charged surface: 348.416	Volume: 390.75
Hydrophobic surface: 587.049	Hydrophilic surface: 75.248

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.