MMsINC Database Search


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MMsINC code: MMs00902841

Type: Neutral
Formula: C₂₃H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(=O)NCc2ccc(cc2)C)c(F)cc1

InChI:

InChI=1/C23H21FN2O3S/c1-16-6-8-17(9-7-16)15-25-23(27)20-14-19(10-11-21(20)24)30(28,29)26-13-12-18-4-2-3-5-22(18)26/h2-11,14H,12-13,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3947 kcal/mol

Physical Properties
Molecular Weight: 424.496 g/mol	logS: -5.9891	SlogP: 4.08189	Reactive groups: 0

Topological Properties
Globularity: 0.0988046	Sterimol/B1: 3.59701	Sterimol/B2: 3.98376	Sterimol/B3: 4.5649
Sterimol/B4: 8.71236	Sterimol/L: 15.4783

Surface and Volume Properties
Accessible surface: 664.415	Positive charged surface: 369.51	Negative charged surface: 294.905	Volume: 387
Hydrophobic surface: 568.45	Hydrophilic surface: 95.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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.