MMsINC Database Search


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MMsINC code: MMs00193472

Type: Neutral
Formula: C₂₁H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccc(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C21H20FN3O3S/c1-16-5-9-19(10-6-16)25(29(27,28)20-11-7-17(22)8-12-20)15-21(26)24-14-18-4-2-3-13-23-18/h2-13H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8202 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -4.72645	SlogP: 3.30722	Reactive groups: 0

Topological Properties
Globularity: 0.0836251	Sterimol/B1: 2.2336	Sterimol/B2: 3.22071	Sterimol/B3: 4.73775
Sterimol/B4: 11.6257	Sterimol/L: 17.0839

Surface and Volume Properties
Accessible surface: 682.491	Positive charged surface: 390.081	Negative charged surface: 292.411	Volume: 372
Hydrophobic surface: 579.797	Hydrophilic surface: 102.694

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.