MMsINC Database Search


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MMsINC code: MMs02113209

Type: Neutral
Formula: C₁₈H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(NCC(=O)NC(Cc1ccccc1)C(OC)=O)c1ccc(F)cc1

InChI:

InChI=1/C18H19FN2O5S/c1-26-18(23)16(11-13-5-3-2-4-6-13)21-17(22)12-20-27(24,25)15-9-7-14(19)8-10-15/h2-10,16,20H,11-12H2,1H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5293 kcal/mol

Physical Properties
Molecular Weight: 394.423 g/mol	logS: -3.92795	SlogP: 1.00447	Reactive groups: 0

Topological Properties
Globularity: 0.104767	Sterimol/B1: 1.99567	Sterimol/B2: 4.00755	Sterimol/B3: 5.00803
Sterimol/B4: 10.9632	Sterimol/L: 15.547

Surface and Volume Properties
Accessible surface: 649.19	Positive charged surface: 360.608	Negative charged surface: 288.582	Volume: 344.75
Hydrophobic surface: 500.017	Hydrophilic surface: 149.173

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.