MMsINC Database Search


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MMsINC code: MMs00395218

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)c2ccc(cc2)C)CC1)c1cc(F)ccc1

InChI:

InChI=1/C19H21FN2O3S/c1-14-5-7-15(8-6-14)19(23)21-17-9-11-22(12-10-17)26(24,25)18-4-2-3-16(20)13-18/h2-8,13,17H,9-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7372 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.56019	SlogP: 2.71722	Reactive groups: 0

Topological Properties
Globularity: 0.0373511	Sterimol/B1: 3.60141	Sterimol/B2: 3.81154	Sterimol/B3: 4.16596
Sterimol/B4: 4.18268	Sterimol/L: 20.0422

Surface and Volume Properties
Accessible surface: 626.763	Positive charged surface: 347.089	Negative charged surface: 279.674	Volume: 340.875
Hydrophobic surface: 537.267	Hydrophilic surface: 89.496

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.