MMsINC Database Search


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MMsINC code: MMs02058468

Type: Neutral
Formula: C₁₇H₁₄FNO₄S₂

SMILES:

s1cccc1S(=O)(=O)C(CNC(=O)c1ccccc1F)c1occc1

InChI:

InChI=1/C17H14FNO4S2/c18-13-6-2-1-5-12(13)17(20)19-11-15(14-7-3-9-23-14)25(21,22)16-8-4-10-24-16/h1-10,15H,11H2,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2186 kcal/mol

Physical Properties
Molecular Weight: 379.432 g/mol	logS: -5.2455	SlogP: 3.5207	Reactive groups: 0

Topological Properties
Globularity: 0.0483988	Sterimol/B1: 3.44458	Sterimol/B2: 3.6199	Sterimol/B3: 4.30189
Sterimol/B4: 6.41964	Sterimol/L: 16.0134

Surface and Volume Properties
Accessible surface: 571.114	Positive charged surface: 257.585	Negative charged surface: 313.529	Volume: 317
Hydrophobic surface: 489.109	Hydrophilic surface: 82.005

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.