MMsINC Database Search


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MMsINC code: MMs00903587

Type: Neutral
Formula: C₂₄H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1cc(ccc1)C)c1cc(ccc1F)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C24H25FN2O3S/c1-4-18-10-6-7-12-22(18)26-24(28)19-13-14-21(25)23(16-19)31(29,30)27(5-2)20-11-8-9-17(3)15-20/h6-16H,4-5H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.484 kcal/mol

Physical Properties
Molecular Weight: 440.539 g/mol	logS: -6.86409	SlogP: 5.16399	Reactive groups: 0

Topological Properties
Globularity: 0.0479786	Sterimol/B1: 2.18232	Sterimol/B2: 3.67672	Sterimol/B3: 5.96646
Sterimol/B4: 6.95284	Sterimol/L: 18.4763

Surface and Volume Properties
Accessible surface: 699.095	Positive charged surface: 384.396	Negative charged surface: 314.698	Volume: 408.5
Hydrophobic surface: 580.763	Hydrophilic surface: 118.332

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.