MMsINC Database Search


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MMsINC code: MMs03742562

Type: Neutral
Formula: C₂₁H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(\N=C\1/C=CC=C/C/1=C(\O)/N1CCc2c1cccc2)c1ccc(F)cc1

InChI:

InChI=1/C21H17FN2O3S/c22-16-9-11-17(12-10-16)28(26,27)23-19-7-3-2-6-18(19)21(25)24-14-13-15-5-1-4-8-20(15)24/h1-12,25H,13-14H2/b21-18-,23-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.74 kcal/mol

Physical Properties
Molecular Weight: 396.442 g/mol	logS: -5.67014	SlogP: 3.91367	Reactive groups: 0

Topological Properties
Globularity: 0.137872	Sterimol/B1: 3.00578	Sterimol/B2: 3.15879	Sterimol/B3: 5.87909
Sterimol/B4: 8.38088	Sterimol/L: 16.0818

Surface and Volume Properties
Accessible surface: 633.057	Positive charged surface: 341.242	Negative charged surface: 291.815	Volume: 351.875
Hydrophobic surface: 533.093	Hydrophilic surface: 99.964

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.