MMsINC Database Search


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MMsINC code: MMs01279735

Type: Neutral
Formula: C₁₇H₁₈F₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1c(F)cccc1F)CC)c1ccc(cc1)C

InChI:

InChI=1/C17H18F2N2O3S/c1-3-21(25(23,24)13-9-7-12(2)8-10-13)11-16(22)20-17-14(18)5-4-6-15(17)19/h4-10H,3,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.847 kcal/mol

Physical Properties
Molecular Weight: 368.404 g/mol	logS: -4.68596	SlogP: 2.92252	Reactive groups: 0

Topological Properties
Globularity: 0.0569813	Sterimol/B1: 2.5744	Sterimol/B2: 2.62245	Sterimol/B3: 5.0121
Sterimol/B4: 6.90681	Sterimol/L: 18.071

Surface and Volume Properties
Accessible surface: 588.149	Positive charged surface: 312.173	Negative charged surface: 275.976	Volume: 322.625
Hydrophobic surface: 479.362	Hydrophilic surface: 108.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.