MMsINC Database Search


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MMsINC code: MMs01699024

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)C)c1cc(F)ccc1F

InChI:

InChI=1/C18H18F2N2O3S/c1-13-2-4-14(5-3-13)18(23)21-8-10-22(11-9-21)26(24,25)17-12-15(19)6-7-16(17)20/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4601 kcal/mol

Physical Properties
Molecular Weight: 380.415 g/mol	logS: -4.34564	SlogP: 2.41992	Reactive groups: 0

Topological Properties
Globularity: 0.104407	Sterimol/B1: 3.01332	Sterimol/B2: 3.86571	Sterimol/B3: 4.51787
Sterimol/B4: 7.01084	Sterimol/L: 16.6267

Surface and Volume Properties
Accessible surface: 584.049	Positive charged surface: 319.841	Negative charged surface: 264.208	Volume: 324
Hydrophobic surface: 499.601	Hydrophilic surface: 84.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.