MMsINC Database Search


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MMsINC code: MMs02750103

Type: Neutral
Formula: C₂₀H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1

InChI:

InChI=1/C20H25FN2O3S/c1-3-13-23(14-4-2)27(25,26)19-11-9-18(10-12-19)22-20(24)15-16-5-7-17(21)8-6-16/h5-12H,3-4,13-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.816 kcal/mol

Physical Properties
Molecular Weight: 392.495 g/mol	logS: -4.68284	SlogP: 3.81757	Reactive groups: 0

Topological Properties
Globularity: 0.0556431	Sterimol/B1: 2.08357	Sterimol/B2: 2.54111	Sterimol/B3: 5.66369
Sterimol/B4: 8.63583	Sterimol/L: 17.9438

Surface and Volume Properties
Accessible surface: 670.296	Positive charged surface: 402.077	Negative charged surface: 268.219	Volume: 369.5
Hydrophobic surface: 535.662	Hydrophilic surface: 134.634

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.