MMsINC Database Search


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MMsINC code: MMs02600330

Type: Neutral
Formula: C₁₉H₂₁FN₂O₂S

SMILES:

S(C(C(=O)Nc1ccc(F)cc1)C)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C19H21FN2O2S/c1-3-14-4-8-16(9-5-14)21-18(23)12-25-13(2)19(24)22-17-10-6-15(20)7-11-17/h4-11,13H,3,12H2,1-2H3,(H,21,23)(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.913 kcal/mol

Physical Properties
Molecular Weight: 360.453 g/mol	logS: -6.18661	SlogP: 4.08697	Reactive groups: 0

Topological Properties
Globularity: 0.0280826	Sterimol/B1: 2.58144	Sterimol/B2: 3.10879	Sterimol/B3: 4.56524
Sterimol/B4: 5.77605	Sterimol/L: 21.9441

Surface and Volume Properties
Accessible surface: 654.302	Positive charged surface: 377.717	Negative charged surface: 276.585	Volume: 340.625
Hydrophobic surface: 504.322	Hydrophilic surface: 149.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.