MMsINC Database Search


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MMsINC code: MMs00218705

Type: Neutral
Formula: C₂₅H₂₆FN₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(F)cc1)c1ccccc1)C

InChI:

InChI=1/C25H26FN3O3S/c1-33(31,32)29(24-5-3-2-4-6-24)19-20-7-9-21(10-8-20)25(30)28-17-15-27(16-18-28)23-13-11-22(26)12-14-23/h2-14H,15-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.337 kcal/mol

Physical Properties
Molecular Weight: 467.565 g/mol	logS: -5.27205	SlogP: 4.0207	Reactive groups: 0

Topological Properties
Globularity: 0.0749276	Sterimol/B1: 2.35983	Sterimol/B2: 4.35998	Sterimol/B3: 4.62875
Sterimol/B4: 8.32634	Sterimol/L: 19.509

Surface and Volume Properties
Accessible surface: 709.731	Positive charged surface: 403.641	Negative charged surface: 306.09	Volume: 426.75
Hydrophobic surface: 596.671	Hydrophilic surface: 113.06

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.