MMsINC Database Search


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MMsINC code: MMs01211997

Type: Neutral
Formula: C₁₈H₂₆FN₃O₂S

SMILES:

S1CC(=O)N(CCN(C(C)C)C(=O)NC(C)C)C1c1ccccc1F

InChI:

InChI=1/C18H26FN3O2S/c1-12(2)20-18(24)21(13(3)4)9-10-22-16(23)11-25-17(22)14-7-5-6-8-15(14)19/h5-8,12-13,17H,9-11H2,1-4H3,(H,20,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8213 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -3.95809	SlogP: 3.3236	Reactive groups: 0

Topological Properties
Globularity: 0.148226	Sterimol/B1: 3.50819	Sterimol/B2: 4.64916	Sterimol/B3: 4.72039
Sterimol/B4: 7.45663	Sterimol/L: 15.1276

Surface and Volume Properties
Accessible surface: 594.411	Positive charged surface: 375.528	Negative charged surface: 218.883	Volume: 355.75
Hydrophobic surface: 443.648	Hydrophilic surface: 150.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.