MMsINC Database Search


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MMsINC code: MMs02775826

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1

InChI:

InChI=1/C18H21FN2O3S/c1-3-21(4-2)25(23,24)17-11-9-16(10-12-17)20-18(22)13-14-5-7-15(19)8-6-14/h5-12H,3-4,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3025 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -4.2793	SlogP: 3.03737	Reactive groups: 0

Topological Properties
Globularity: 0.0538362	Sterimol/B1: 2.41869	Sterimol/B2: 2.97521	Sterimol/B3: 5.39845
Sterimol/B4: 6.44451	Sterimol/L: 17.855

Surface and Volume Properties
Accessible surface: 609.767	Positive charged surface: 356.479	Negative charged surface: 253.288	Volume: 334.25
Hydrophobic surface: 477.503	Hydrophilic surface: 132.264

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.