MMsINC Database Search


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MMsINC code: MMs00160560

Type: Neutral
Formula: C₂₁H₁₉ClFN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2F)CC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C21H19ClFN3O3S/c22-18-5-7-19(8-6-18)30(28,29)26(14-17-3-1-2-4-20(17)23)15-21(27)25-13-16-9-11-24-12-10-16/h1-12H,13-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3908 kcal/mol

Physical Properties
Molecular Weight: 447.918 g/mol	logS: -4.77794	SlogP: 3.9142	Reactive groups: 0

Topological Properties
Globularity: 0.0727259	Sterimol/B1: 2.36348	Sterimol/B2: 2.99869	Sterimol/B3: 4.34508
Sterimol/B4: 10.5812	Sterimol/L: 17.3012

Surface and Volume Properties
Accessible surface: 670.06	Positive charged surface: 373.846	Negative charged surface: 296.213	Volume: 388.25
Hydrophobic surface: 572.15	Hydrophilic surface: 97.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.