MMsINC Database Search


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MMsINC code: MMs00441600

Type: Neutral
Formula: C₂₁H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCc1ccncc1)c1ccc(F)cc1

InChI:

InChI=1/C21H20FN3O3S/c22-19-6-8-20(9-7-19)29(27,28)25(15-18-4-2-1-3-5-18)16-21(26)24-14-17-10-12-23-13-11-17/h1-13H,14-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2797 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -4.04365	SlogP: 3.2608	Reactive groups: 0

Topological Properties
Globularity: 0.0778984	Sterimol/B1: 2.28594	Sterimol/B2: 3.4272	Sterimol/B3: 3.92521
Sterimol/B4: 10.6692	Sterimol/L: 16.7161

Surface and Volume Properties
Accessible surface: 649.406	Positive charged surface: 390.369	Negative charged surface: 259.037	Volume: 375.75
Hydrophobic surface: 553.494	Hydrophilic surface: 95.912

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.