MMsINC Database Search


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MMsINC code: MMs01011161

Type: Neutral
Formula: C₂₂H₂₀FN₃OS

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(F)cc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C22H20FN3OS/c1-14-8-10-25(11-9-14)21(27)16-4-7-19-20(12-16)28-22-24-18(13-26(19)22)15-2-5-17(23)6-3-15/h2-7,12-14H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.025 kcal/mol

Physical Properties
Molecular Weight: 393.486 g/mol	logS: -6.91243	SlogP: 5.0151	Reactive groups: 0

Topological Properties
Globularity: 0.0407238	Sterimol/B1: 2.40387	Sterimol/B2: 2.55056	Sterimol/B3: 5.71891
Sterimol/B4: 6.10959	Sterimol/L: 20.8179

Surface and Volume Properties
Accessible surface: 645.856	Positive charged surface: 358.661	Negative charged surface: 287.194	Volume: 361.625
Hydrophobic surface: 549.745	Hydrophilic surface: 96.111

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.