MMsINC Database Search


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MMsINC code: MMs02974347

Type: Neutral
Formula: C₂₃H₂₂ClFN₂O₃S₂

SMILES:

Clc1ccc(SCCNC(=O)CN(S(=O)(=O)c2ccc(cc2)C)c2ccc(F)cc2)cc1

InChI:

InChI=1/C23H22ClFN2O3S2/c1-17-2-12-22(13-3-17)32(29,30)27(20-8-6-19(25)7-9-20)16-23(28)26-14-15-31-21-10-4-18(24)5-11-21/h2-13H,14-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0576 kcal/mol

Physical Properties
Molecular Weight: 493.023 g/mol	logS: -7.6138	SlogP: 4.89132	Reactive groups: 0

Topological Properties
Globularity: 0.0518175	Sterimol/B1: 2.25388	Sterimol/B2: 3.92454	Sterimol/B3: 4.90469
Sterimol/B4: 10.9561	Sterimol/L: 21.0851

Surface and Volume Properties
Accessible surface: 766.614	Positive charged surface: 379.157	Negative charged surface: 387.456	Volume: 429.375
Hydrophobic surface: 648.386	Hydrophilic surface: 118.228

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: 0

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Ions/Tautomers related molecules: no related molecules available.