MMsINC Database Search


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MMsINC code: MMs00915509

Type: Neutral
Formula: C₂₄H₂₃FN₂OS

SMILES:

S(c1ccc(F)cc1)c1nc2c(cccc2)c(c1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C24H23FN2OS/c25-18-10-12-19(13-11-18)29-23-16-21(20-8-4-5-9-22(20)27-23)24(28)26-15-14-17-6-2-1-3-7-17/h4-6,8-13,16H,1-3,7,14-15H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3212 kcal/mol

Physical Properties
Molecular Weight: 406.525 g/mol	logS: -7.5384	SlogP: 6.1454	Reactive groups: 0

Topological Properties
Globularity: 0.0390382	Sterimol/B1: 2.51606	Sterimol/B2: 3.57986	Sterimol/B3: 3.75491
Sterimol/B4: 8.74679	Sterimol/L: 21.1407

Surface and Volume Properties
Accessible surface: 697.691	Positive charged surface: 414.576	Negative charged surface: 277.579	Volume: 390.75
Hydrophobic surface: 604.022	Hydrophilic surface: 93.669

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.