MMsINC Database Search


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MMsINC code: MMs02067997

Type: Neutral
Formula: C₁₆H₁₃FN₂O₄S

SMILES:

S1(=O)(=O)N(C(C(=O)Nc2ccccc2F)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H13FN2O4S/c1-10(15(20)18-13-8-4-3-7-12(13)17)19-16(21)11-6-2-5-9-14(11)24(19,22)23/h2-10H,1H3,(H,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0886 kcal/mol

Physical Properties
Molecular Weight: 348.354 g/mol	logS: -4.44509	SlogP: 1.9974	Reactive groups: 0

Topological Properties
Globularity: 0.0831332	Sterimol/B1: 2.22402	Sterimol/B2: 3.1191	Sterimol/B3: 5.16441
Sterimol/B4: 7.34083	Sterimol/L: 16.2762

Surface and Volume Properties
Accessible surface: 543.257	Positive charged surface: 256.482	Negative charged surface: 286.775	Volume: 285.625
Hydrophobic surface: 411.022	Hydrophilic surface: 132.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.