MMsINC Database Search


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MMsINC code: MMs01659166

Type: Neutral
Formula: C₂₁H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)N(Cc1ccncc1)CC)c1ccc(F)cc1

InChI:

InChI=1/C21H20FN3O3S/c1-2-25(15-16-11-13-23-14-12-16)21(26)19-5-3-4-6-20(19)24-29(27,28)18-9-7-17(22)8-10-18/h3-14,24H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7356 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -4.21881	SlogP: 3.9502	Reactive groups: 0

Topological Properties
Globularity: 0.201643	Sterimol/B1: 3.13837	Sterimol/B2: 3.72037	Sterimol/B3: 6.49712
Sterimol/B4: 6.86251	Sterimol/L: 14.7438

Surface and Volume Properties
Accessible surface: 599.642	Positive charged surface: 352.861	Negative charged surface: 246.781	Volume: 369.375
Hydrophobic surface: 480.031	Hydrophilic surface: 119.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.