MMsINC Database Search


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MMsINC code: MMs01217999

Type: Neutral
Formula: C₁₈H₂₆FN₃O₂S

SMILES:

S1CC(=O)N(CCN(CC)C(=O)NC(C)(C)C)C1c1cc(F)ccc1

InChI:

InChI=1/C18H26FN3O2S/c1-5-21(17(24)20-18(2,3)4)9-10-22-15(23)12-25-16(22)13-7-6-8-14(19)11-13/h6-8,11,16H,5,9-10,12H2,1-4H3,(H,20,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4554 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -3.95809	SlogP: 3.3252	Reactive groups: 0

Topological Properties
Globularity: 0.152529	Sterimol/B1: 2.22282	Sterimol/B2: 2.65378	Sterimol/B3: 7.29983
Sterimol/B4: 8.03701	Sterimol/L: 14.8388

Surface and Volume Properties
Accessible surface: 623.816	Positive charged surface: 386.958	Negative charged surface: 236.858	Volume: 352.5
Hydrophobic surface: 463.596	Hydrophilic surface: 160.22

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.