MMsINC Database Search


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MMsINC code: MMs01141794

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂S

SMILES:

s1c2n(Cc3ccc(F)cc3)c(cc2cc1)C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C20H20FN3O2S/c21-16-3-1-13(2-4-16)12-24-17(11-15-7-10-27-20(15)24)19(26)23-8-5-14(6-9-23)18(22)25/h1-4,7,10-11,14H,5-6,8-9,12H2,(H2,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.709 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -4.8304	SlogP: 3.4941	Reactive groups: 0

Topological Properties
Globularity: 0.204044	Sterimol/B1: 3.68992	Sterimol/B2: 4.36389	Sterimol/B3: 4.80747
Sterimol/B4: 7.86793	Sterimol/L: 13.9011

Surface and Volume Properties
Accessible surface: 594.314	Positive charged surface: 332.827	Negative charged surface: 255.594	Volume: 348
Hydrophobic surface: 460.729	Hydrophilic surface: 133.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.