MMsINC Database Search


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MMsINC code: MMs01622356

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(CCCC)C)c1ccc(NC(=O)c2cc(F)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3272 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -4.60761	SlogP: 3.4986	Reactive groups: 0

Topological Properties
Globularity: 0.0511826	Sterimol/B1: 2.40616	Sterimol/B2: 3.20274	Sterimol/B3: 4.58027
Sterimol/B4: 8.80991	Sterimol/L: 16.9212

Surface and Volume Properties
Accessible surface: 608.302	Positive charged surface: 356.659	Negative charged surface: 251.643	Volume: 335.125
Hydrophobic surface: 492.019	Hydrophilic surface: 116.283

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.