MMsINC Database Search


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MMsINC code: MMs00244100

Type: Neutral
Formula: C₂₁H₂₀FN₃O₃S

SMILES:

S(CC(=O)NCc1cc2OCOc2cc1)c1ncc(n1CC)-c1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5959 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -6.41919	SlogP: 4.3791	Reactive groups: 0

Topological Properties
Globularity: 0.0290782	Sterimol/B1: 2.40395	Sterimol/B2: 2.86377	Sterimol/B3: 4.91834
Sterimol/B4: 7.43997	Sterimol/L: 22.5147

Surface and Volume Properties
Accessible surface: 684.604	Positive charged surface: 432.22	Negative charged surface: 252.384	Volume: 372.125
Hydrophobic surface: 514.466	Hydrophilic surface: 170.138

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.