MMsINC Database Search


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MMsINC code: MMs01393060

Type: Tautomer
Formula: C₁₇H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1F)c1cc(ccc1)C(=O)NCCN(C)C

InChI:

InChI=1/C17H20FN3O3S/c1-21(2)11-10-19-17(22)13-6-5-7-14(12-13)25(23,24)20-16-9-4-3-8-15(16)18/h3-9,12,20H,10-11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7969 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -3.38572	SlogP: 1.9179	Reactive groups: 0

Topological Properties
Globularity: 0.068699	Sterimol/B1: 3.84341	Sterimol/B2: 4.03013	Sterimol/B3: 4.26931
Sterimol/B4: 7.16978	Sterimol/L: 16.3228

Surface and Volume Properties
Accessible surface: 606.276	Positive charged surface: 383.252	Negative charged surface: 223.024	Volume: 328.125
Hydrophobic surface: 485.474	Hydrophilic surface: 120.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01393059
ENAMINE-ZINC03356575