MMsINC Database Search


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MMsINC code: MMs02039641

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(F)cc2)c1N1CCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H21FN2O2S/c1-14-5-7-17(11-15(14)2)27(25,26)20-13-23-19-8-6-16(22)12-18(19)21(20)24-9-3-4-10-24/h5-8,11-13H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.632 kcal/mol

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -5.66058	SlogP: 4.42374	Reactive groups: 0

Topological Properties
Globularity: 0.174031	Sterimol/B1: 2.47911	Sterimol/B2: 3.89772	Sterimol/B3: 6.28419
Sterimol/B4: 6.32722	Sterimol/L: 14.3721

Surface and Volume Properties
Accessible surface: 574.847	Positive charged surface: 332.787	Negative charged surface: 239.994	Volume: 346.875
Hydrophobic surface: 490.5	Hydrophilic surface: 84.347

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.