MMsINC Database Search


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MMsINC code: MMs02782385

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₃S

SMILES:

Clc1cc(NC(=O)CN(S(=O)(=O)c2ccccc2)c2ccccc2F)ccc1C

InChI:

InChI=1/C21H18ClFN2O3S/c1-15-11-12-16(13-18(15)22)24-21(26)14-25(20-10-6-5-9-19(20)23)29(27,28)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.467 kcal/mol

Physical Properties
Molecular Weight: 432.903 g/mol	logS: -6.30847	SlogP: 4.62152	Reactive groups: 0

Topological Properties
Globularity: 0.222265	Sterimol/B1: 3.74795	Sterimol/B2: 4.08672	Sterimol/B3: 6.18009
Sterimol/B4: 6.68115	Sterimol/L: 15.3541

Surface and Volume Properties
Accessible surface: 641.231	Positive charged surface: 328.701	Negative charged surface: 312.53	Volume: 374.875
Hydrophobic surface: 560.838	Hydrophilic surface: 80.393

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.