MMsINC Database Search


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MMsINC code: MMs01214633

Type: Neutral
Formula: C₁₈H₂₆FN₃O₂S

SMILES:

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

InChI:

InChI=1/C18H26FN3O2S/c1-4-9-20-18(24)21(13(2)3)10-11-22-16(23)12-25-17(22)14-7-5-6-8-15(14)19/h5-8,13,17H,4,9-12H2,1-3H3,(H,20,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0899 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -3.83265	SlogP: 3.3252	Reactive groups: 0

Topological Properties
Globularity: 0.223187	Sterimol/B1: 3.11611	Sterimol/B2: 3.36332	Sterimol/B3: 5.47914
Sterimol/B4: 8.29592	Sterimol/L: 12.7025

Surface and Volume Properties
Accessible surface: 595.286	Positive charged surface: 375.652	Negative charged surface: 219.635	Volume: 351.5
Hydrophobic surface: 434.938	Hydrophilic surface: 160.348

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.