MMsINC Database Search


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MMsINC code: MMs02601471

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₂S

SMILES:

S(C(C(=O)Nc1ccc(F)cc1)C)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C17H16F2N2O2S/c1-11(17(23)21-15-8-4-13(19)5-9-15)24-10-16(22)20-14-6-2-12(18)3-7-14/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9399 kcal/mol

Physical Properties
Molecular Weight: 350.389 g/mol	logS: -5.49245	SlogP: 3.6637	Reactive groups: 0

Topological Properties
Globularity: 0.0334184	Sterimol/B1: 2.12548	Sterimol/B2: 2.96904	Sterimol/B3: 4.46995
Sterimol/B4: 7.03232	Sterimol/L: 19.9337

Surface and Volume Properties
Accessible surface: 598.829	Positive charged surface: 313.038	Negative charged surface: 285.791	Volume: 309.125
Hydrophobic surface: 473.776	Hydrophilic surface: 125.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.