MMsINC Database Search


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MMsINC code: MMs03963503

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(NCC1OCCC1)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1

InChI:

InChI=1/C19H21FN2O4S/c20-15-5-3-14(4-6-15)12-19(23)22-16-7-9-18(10-8-16)27(24,25)21-13-17-2-1-11-26-17/h3-10,17,21H,1-2,11-13H2,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6946 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.24432	SlogP: 2.46417	Reactive groups: 0

Topological Properties
Globularity: 0.063475	Sterimol/B1: 3.59451	Sterimol/B2: 4.70669	Sterimol/B3: 4.76848
Sterimol/B4: 4.89851	Sterimol/L: 20.0122

Surface and Volume Properties
Accessible surface: 662.961	Positive charged surface: 404.856	Negative charged surface: 258.104	Volume: 348
Hydrophobic surface: 534.068	Hydrophilic surface: 128.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.