MMsINC Database Search


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MMsINC code: MMs01555199

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂S

SMILES:

S(CC(=O)NCCc1ccc(F)cc1)c1[nH]c2cc(OCC)ccc2n1

InChI:

InChI=1/C19H20FN3O2S/c1-2-25-15-7-8-16-17(11-15)23-19(22-16)26-12-18(24)21-10-9-13-3-5-14(20)6-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.194 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -6.10223	SlogP: 3.55167	Reactive groups: 0

Topological Properties
Globularity: 0.0166369	Sterimol/B1: 3.15406	Sterimol/B2: 3.61899	Sterimol/B3: 3.61967
Sterimol/B4: 4.90444	Sterimol/L: 24.29

Surface and Volume Properties
Accessible surface: 675.084	Positive charged surface: 410.463	Negative charged surface: 264.622	Volume: 348.375
Hydrophobic surface: 506.296	Hydrophilic surface: 168.788

Pharmacophoric Properties
Hydrogen bond donors: 3	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.