MMsINC Database Search


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MMsINC code: MMs00904037

Type: Neutral
Formula: C₂₀H₂₅FN₂O₄S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1cc(C(=O)Nc2ccc(OC)cc2)c(F)cc1

InChI:

InChI=1/C20H25FN2O4S/c1-4-12-23(13-5-2)28(25,26)17-10-11-19(21)18(14-17)20(24)22-15-6-8-16(27-3)9-7-15/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.19 kcal/mol

Physical Properties
Molecular Weight: 408.494 g/mol	logS: -4.67175	SlogP: 3.8973	Reactive groups: 0

Topological Properties
Globularity: 0.0381364	Sterimol/B1: 2.31069	Sterimol/B2: 2.33204	Sterimol/B3: 5.28687
Sterimol/B4: 8.95638	Sterimol/L: 20.0157

Surface and Volume Properties
Accessible surface: 655.338	Positive charged surface: 408.469	Negative charged surface: 246.869	Volume: 377.125
Hydrophobic surface: 519.815	Hydrophilic surface: 135.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.