MMsINC Database Search


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MMsINC code: MMs01210106

Type: Neutral
Formula: C₁₇H₂₄FN₃O₂S

SMILES:

S1C(C)C(=O)N(CCN(CC)C(=O)NCC)C1c1ccc(F)cc1

InChI:

InChI=1/C17H24FN3O2S/c1-4-19-17(23)20(5-2)10-11-21-15(22)12(3)24-16(21)13-6-8-14(18)9-7-13/h6-9,12,16H,4-5,10-11H2,1-3H3,(H,19,23)/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8865 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -3.63088	SlogP: 2.9351	Reactive groups: 0

Topological Properties
Globularity: 0.0954944	Sterimol/B1: 3.72683	Sterimol/B2: 4.11261	Sterimol/B3: 5.82171
Sterimol/B4: 6.60109	Sterimol/L: 15.671

Surface and Volume Properties
Accessible surface: 615.153	Positive charged surface: 395.9	Negative charged surface: 219.253	Volume: 337.375
Hydrophobic surface: 466.13	Hydrophilic surface: 149.023

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

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.