MMsINC Database Search


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MMsINC code: MMs00931775

Type: Neutral
Formula: C₂₅H₂₃FN₂OS

SMILES:

S(Cc1ccc(cc1)C)c1c2c(n(c1)CCNC(=O)c1ccc(F)cc1)cccc2

InChI:

InChI=1/C25H23FN2OS/c1-18-6-8-19(9-7-18)17-30-24-16-28(23-5-3-2-4-22(23)24)15-14-27-25(29)20-10-12-21(26)13-11-20/h2-13,16H,14-15,17H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8132 kcal/mol

Physical Properties
Molecular Weight: 418.536 g/mol	logS: -7.06746	SlogP: 6.34392	Reactive groups: 0

Topological Properties
Globularity: 0.0439161	Sterimol/B1: 2.54336	Sterimol/B2: 3.67513	Sterimol/B3: 4.07184
Sterimol/B4: 10.0011	Sterimol/L: 22.0388

Surface and Volume Properties
Accessible surface: 741.856	Positive charged surface: 400.412	Negative charged surface: 335.256	Volume: 405.5
Hydrophobic surface: 657.989	Hydrophilic surface: 83.867

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