MMsINC Database Search


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MMsINC code: MMs01655709

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂S

SMILES:

S(CC(=O)N(CC)c1ccc(F)cc1)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C20H20FN3O2S/c1-3-23(15-11-9-14(21)10-12-15)18(25)13-27-20-22-17-8-6-5-7-16(17)19(26)24(20)4-2/h5-12H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6094 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -5.97314	SlogP: 4.0752	Reactive groups: 0

Topological Properties
Globularity: 0.0479974	Sterimol/B1: 2.55902	Sterimol/B2: 2.92177	Sterimol/B3: 4.39209
Sterimol/B4: 9.44387	Sterimol/L: 17.9834

Surface and Volume Properties
Accessible surface: 629.649	Positive charged surface: 363.387	Negative charged surface: 266.263	Volume: 357.125
Hydrophobic surface: 502.474	Hydrophilic surface: 127.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.