MMsINC Database Search


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MMsINC code: MMs01158267

Type: Tautomer
Formula: C₁₇H₂₀FN₃O₃S

SMILES:

S(CC(=O)N1CCOCC1)c1ncc(n1Cc1ccc(F)cc1)CO

InChI:

InChI=1/C17H20FN3O3S/c18-14-3-1-13(2-4-14)10-21-15(11-22)9-19-17(21)25-12-16(23)20-5-7-24-8-6-20/h1-4,9,22H,5-8,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7624 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -3.85113	SlogP: 2.0465	Reactive groups: 0

Topological Properties
Globularity: 0.0658253	Sterimol/B1: 3.37662	Sterimol/B2: 3.47985	Sterimol/B3: 4.02632
Sterimol/B4: 7.66512	Sterimol/L: 16.0329

Surface and Volume Properties
Accessible surface: 598.349	Positive charged surface: 422.987	Negative charged surface: 175.362	Volume: 330.875
Hydrophobic surface: 449.912	Hydrophilic surface: 148.437

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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Parent related molecule:

MMs01158266
COMGENEX-ZINC04756344