MMsINC Database Search


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MMsINC code: MMs01627501

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(F)cc1F)c1ccc(cc1)C

InChI:

InChI=1/C18H18F2N2O3S/c1-13-2-5-15(6-3-13)26(24,25)22-10-8-21(9-11-22)18(23)16-7-4-14(19)12-17(16)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)=74.2753 kcal/mol

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

Topological Properties
Globularity: 0.0946467	Sterimol/B1: 2.62728	Sterimol/B2: 3.42565	Sterimol/B3: 5.33032
Sterimol/B4: 6.43178	Sterimol/L: 17.1675

Surface and Volume Properties
Accessible surface: 592.167	Positive charged surface: 317.027	Negative charged surface: 275.14	Volume: 325.875
Hydrophobic surface: 508.315	Hydrophilic surface: 83.852

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.