MMsINC Database Search


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MMsINC code: MMs01193983

Type: Neutral
Formula: C₂₂H₁₉FN₄OS

SMILES:

s1cccc1C(=O)N(Cc1cccnc1)Cc1nccn1Cc1ccc(F)cc1

InChI:

InChI=1/C22H19FN4OS/c23-19-7-5-17(6-8-19)14-26-11-10-25-21(26)16-27(15-18-3-1-9-24-13-18)22(28)20-4-2-12-29-20/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.738 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -3.90228	SlogP: 5.1688	Reactive groups: 0

Topological Properties
Globularity: 0.182229	Sterimol/B1: 3.40794	Sterimol/B2: 3.49427	Sterimol/B3: 6.31059
Sterimol/B4: 7.13122	Sterimol/L: 15.4472

Surface and Volume Properties
Accessible surface: 627.968	Positive charged surface: 373.506	Negative charged surface: 254.461	Volume: 369.375
Hydrophobic surface: 549.582	Hydrophilic surface: 78.386

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.