MMsINC Database Search


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MMsINC code: MMs02058394

Type: Neutral
Formula: C₁₉H₁₅F₂NO₄S

SMILES:

S(=O)(=O)(C(CNC(=O)c1ccccc1F)c1occc1)c1ccc(F)cc1

InChI:

InChI=1/C19H15F2NO4S/c20-13-7-9-14(10-8-13)27(24,25)18(17-6-3-11-26-17)12-22-19(23)15-4-1-2-5-16(15)21/h1-11,18H,12H2,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7392 kcal/mol

Physical Properties
Molecular Weight: 391.394 g/mol	logS: -5.57547	SlogP: 3.5983	Reactive groups: 0

Topological Properties
Globularity: 0.0508213	Sterimol/B1: 3.50614	Sterimol/B2: 3.59576	Sterimol/B3: 4.2253
Sterimol/B4: 7.05828	Sterimol/L: 16.5156

Surface and Volume Properties
Accessible surface: 589.322	Positive charged surface: 279.301	Negative charged surface: 310.021	Volume: 328.875
Hydrophobic surface: 509.882	Hydrophilic surface: 79.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.