MMsINC Database Search


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MMsINC code: MMs00200895

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)NC(C)(C)C)cccc2)c1ccc(F)cc1

InChI:

InChI=1/C20H23FN2O3S/c1-20(2,3)22-19(24)18-12-14-6-4-5-7-15(14)13-23(18)27(25,26)17-10-8-16(21)9-11-17/h4-11,18H,12-13H2,1-3H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.684 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -4.69939	SlogP: 3.12237	Reactive groups: 0

Topological Properties
Globularity: 0.194832	Sterimol/B1: 4.25822	Sterimol/B2: 4.59276	Sterimol/B3: 5.4799
Sterimol/B4: 5.81525	Sterimol/L: 14.8047

Surface and Volume Properties
Accessible surface: 598.379	Positive charged surface: 345.952	Negative charged surface: 252.428	Volume: 355
Hydrophobic surface: 494.841	Hydrophilic surface: 103.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.