MMsINC Database Search


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MMsINC code: MMs02058144

Type: Neutral
Formula: C₁₉H₁₆FNO₄S

SMILES:

S(=O)(=O)(C(CNC(=O)c1ccccc1F)c1occc1)c1ccccc1

InChI:

InChI=1/C19H16FNO4S/c20-16-10-5-4-9-15(16)19(22)21-13-18(17-11-6-12-25-17)26(23,24)14-7-2-1-3-8-14/h1-12,18H,13H2,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2971 kcal/mol

Physical Properties
Molecular Weight: 373.404 g/mol	logS: -5.28049	SlogP: 3.4592	Reactive groups: 0

Topological Properties
Globularity: 0.0496142	Sterimol/B1: 2.79163	Sterimol/B2: 3.7664	Sterimol/B3: 4.04408
Sterimol/B4: 8.0032	Sterimol/L: 16.1411

Surface and Volume Properties
Accessible surface: 590.032	Positive charged surface: 295.615	Negative charged surface: 294.417	Volume: 326.125
Hydrophobic surface: 510.403	Hydrophilic surface: 79.629

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.