MMsINC Database Search


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MMsINC code: MMs01396661

Type: Neutral
Formula: C₁₆H₁₆F₂N₂O₂S

SMILES:

S1\C(=C/c2ccc(OC(F)F)cc2)\C(=O)N=C1NC1CCCC1

InChI:

InChI=1/C16H16F2N2O2S/c17-15(18)22-12-7-5-10(6-8-12)9-13-14(21)20-16(23-13)19-11-3-1-2-4-11/h5-9,11,15H,1-4H2,(H,19,20,21)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0979 kcal/mol

Physical Properties
Molecular Weight: 338.378 g/mol	logS: -4.2756	SlogP: 4.2104	Reactive groups: 0

Topological Properties
Globularity: 0.0336437	Sterimol/B1: 2.8117	Sterimol/B2: 3.42282	Sterimol/B3: 4.19202
Sterimol/B4: 5.68504	Sterimol/L: 18.0557

Surface and Volume Properties
Accessible surface: 562.604	Positive charged surface: 320.749	Negative charged surface: 241.855	Volume: 293.5
Hydrophobic surface: 368.267	Hydrophilic surface: 194.337

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.