MMsINC Database Search


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MMsINC code: MMs01187708

Type: Neutral
Formula: C₁₈H₂₄FN₃O₂S

SMILES:

S(=O)(=O)(N(Cc1cc(N)ccc1N(C)C)CCC)c1ccc(F)cc1

InChI:

InChI=1/C18H24FN3O2S/c1-4-11-22(25(23,24)17-8-5-15(19)6-9-17)13-14-12-16(20)7-10-18(14)21(2)3/h5-10,12H,4,11,13,20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3552 kcal/mol

Physical Properties
Molecular Weight: 365.473 g/mol	logS: -3.53859	SlogP: 3.3412	Reactive groups: 0

Topological Properties
Globularity: 0.239878	Sterimol/B1: 2.25773	Sterimol/B2: 2.27666	Sterimol/B3: 6.7836
Sterimol/B4: 8.24202	Sterimol/L: 14.2844

Surface and Volume Properties
Accessible surface: 609.141	Positive charged surface: 402.106	Negative charged surface: 207.035	Volume: 345.875
Hydrophobic surface: 474.658	Hydrophilic surface: 134.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.