MMsINC Database Search


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MMsINC code: MMs00526816

Type: Neutral
Formula: C₂₅H₂₅FN₂OS

SMILES:

S=C(N1CCN(CC1)c1ccccc1F)c1ccccc1OCc1ccc(cc1)C

InChI:

InChI=1/C25H25FN2OS/c1-19-10-12-20(13-11-19)18-29-24-9-5-2-6-21(24)25(30)28-16-14-27(15-17-28)23-8-4-3-7-22(23)26/h2-13H,14-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.58 kcal/mol

Physical Properties
Molecular Weight: 420.552 g/mol	logS: -7.35469	SlogP: 5.47722	Reactive groups: 0

Topological Properties
Globularity: 0.075243	Sterimol/B1: 2.32422	Sterimol/B2: 3.76697	Sterimol/B3: 5.25271
Sterimol/B4: 10.4971	Sterimol/L: 18.7657

Surface and Volume Properties
Accessible surface: 720.418	Positive charged surface: 417.038	Negative charged surface: 303.379	Volume: 409.875
Hydrophobic surface: 650.356	Hydrophilic surface: 70.062

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: 1

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Ions/Tautomers related molecules: no related molecules available.