MMsINC Database Search


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MMsINC code: MMs02059622

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)c1cc(F)c(F)cc1)c1ccccc1

InChI:

InChI=1/C18H18F2N2O3S/c19-16-9-8-13(11-17(16)20)18(23)21-12-14-5-4-10-22(14)26(24,25)15-6-2-1-3-7-15/h1-3,6-9,11,14H,4-5,10,12H2,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1386 kcal/mol

Physical Properties
Molecular Weight: 380.415 g/mol	logS: -4.38125	SlogP: 2.5479	Reactive groups: 0

Topological Properties
Globularity: 0.0621161	Sterimol/B1: 2.3983	Sterimol/B2: 2.63722	Sterimol/B3: 4.98268
Sterimol/B4: 9.04587	Sterimol/L: 16.3846

Surface and Volume Properties
Accessible surface: 585.851	Positive charged surface: 306.689	Negative charged surface: 279.161	Volume: 327
Hydrophobic surface: 498.052	Hydrophilic surface: 87.799

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.