MMsINC Database Search


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MMsINC code: MMs01203952

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O₂S

SMILES:

S1CC(=O)N(CC(=O)NCc2ccc(F)cc2)C1c1ccc(F)cc1

InChI:

InChI=1/C18H16F2N2O2S/c19-14-5-1-12(2-6-14)9-21-16(23)10-22-17(24)11-25-18(22)13-3-7-15(20)8-4-13/h1-8,18H,9-11H2,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8165 kcal/mol

Physical Properties
Molecular Weight: 362.4 g/mol	logS: -4.9769	SlogP: 3.2171	Reactive groups: 0

Topological Properties
Globularity: 0.090582	Sterimol/B1: 2.8657	Sterimol/B2: 4.91592	Sterimol/B3: 4.99904
Sterimol/B4: 6.43069	Sterimol/L: 15.5437

Surface and Volume Properties
Accessible surface: 593.681	Positive charged surface: 310.858	Negative charged surface: 282.823	Volume: 316.625
Hydrophobic surface: 473.594	Hydrophilic surface: 120.087

Pharmacophoric Properties
Hydrogen bond donors: 1	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.