MMsINC Database Search


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MMsINC code: MMs00201021

Type: Neutral
Formula: C₂₁H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccccc1F)c1ccc(cc1)C

InChI:

InChI=1/C21H20FN3O3S/c1-16-8-10-18(11-9-16)29(27,28)25(20-7-3-2-6-19(20)22)15-21(26)24-14-17-5-4-12-23-13-17/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)=85.4146 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -4.57353	SlogP: 3.30722	Reactive groups: 0

Topological Properties
Globularity: 0.0646251	Sterimol/B1: 2.37543	Sterimol/B2: 2.63213	Sterimol/B3: 5.1434
Sterimol/B4: 10.08	Sterimol/L: 17.8879

Surface and Volume Properties
Accessible surface: 663.034	Positive charged surface: 395.86	Negative charged surface: 267.173	Volume: 373.875
Hydrophobic surface: 557.838	Hydrophilic surface: 105.196

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.