MMsINC Database Search


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MMsINC code: MMs02058840

Type: Neutral
Formula: C₁₉H₁₆FNO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(F)cc1)CNC(=O)c1ccccc1

InChI:

InChI=1/C19H16FNO3S2/c20-15-8-10-16(11-9-15)26(23,24)18(17-7-4-12-25-17)13-21-19(22)14-5-2-1-3-6-14/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)=73.9596 kcal/mol

Physical Properties
Molecular Weight: 389.471 g/mol	logS: -5.33559	SlogP: 3.9277	Reactive groups: 0

Topological Properties
Globularity: 0.0506024	Sterimol/B1: 3.62673	Sterimol/B2: 4.12386	Sterimol/B3: 4.26051
Sterimol/B4: 6.67121	Sterimol/L: 16.2628

Surface and Volume Properties
Accessible surface: 598.196	Positive charged surface: 282.347	Negative charged surface: 315.849	Volume: 335.125
Hydrophobic surface: 519.969	Hydrophilic surface: 78.227

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.