MMsINC Database Search


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MMsINC code: MMs01509141

Type: Neutral
Formula: C₁₇H₁₆FIN₂O₃S

SMILES:

Ic1cc(ccc1)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2)CC1

InChI:

InChI=1/C17H16FIN2O3S/c18-14-4-2-6-16(12-14)25(23,24)21-9-7-20(8-10-21)17(22)13-3-1-5-15(19)11-13/h1-6,11-12H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3928 kcal/mol

Physical Properties
Molecular Weight: 474.294 g/mol	logS: -4.56826	SlogP: 2.577	Reactive groups: 0

Topological Properties
Globularity: 0.120455	Sterimol/B1: 3.33123	Sterimol/B2: 3.87843	Sterimol/B3: 5.61906
Sterimol/B4: 6.33801	Sterimol/L: 15.8624

Surface and Volume Properties
Accessible surface: 603.003	Positive charged surface: 275.854	Negative charged surface: 327.149	Volume: 336.375
Hydrophobic surface: 516.912	Hydrophilic surface: 86.091

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.