MMsINC Database Search


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MMsINC code: MMs01436391

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)Cc2ccccc2F)cc1

InChI:

InChI=1/C18H19FN2O3S/c19-17-6-2-1-5-14(17)13-18(22)20-15-7-9-16(10-8-15)25(23,24)21-11-3-4-12-21/h1-2,5-10H,3-4,11-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7915 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -4.17726	SlogP: 2.79137	Reactive groups: 0

Topological Properties
Globularity: 0.0642343	Sterimol/B1: 2.44269	Sterimol/B2: 3.34779	Sterimol/B3: 4.96477
Sterimol/B4: 6.27757	Sterimol/L: 18.1862

Surface and Volume Properties
Accessible surface: 607.156	Positive charged surface: 364.45	Negative charged surface: 242.705	Volume: 323.375
Hydrophobic surface: 511.575	Hydrophilic surface: 95.581

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.