MMsINC Database Search


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MMsINC code: MMs01524122

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1cc(F)ccc1F

InChI:

InChI=1/C17H16F2N2O4S/c18-13-4-5-15(19)16(11-13)20-17(22)12-2-1-3-14(10-12)26(23,24)21-6-8-25-9-7-21/h1-5,10-11H,6-9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1192 kcal/mol

Physical Properties
Molecular Weight: 382.387 g/mol	logS: -4.14987	SlogP: 2.238	Reactive groups: 0

Topological Properties
Globularity: 0.0562485	Sterimol/B1: 2.52021	Sterimol/B2: 3.59741	Sterimol/B3: 3.98753
Sterimol/B4: 7.93349	Sterimol/L: 17.2352

Surface and Volume Properties
Accessible surface: 576.322	Positive charged surface: 323.945	Negative charged surface: 252.377	Volume: 316
Hydrophobic surface: 476.759	Hydrophilic surface: 99.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.