MMsINC Database Search


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MMsINC code: MMs01210066

Type: Ionized
Formula: C₁₆H₂₂F₂N₃O₂S+

SMILES:

S1CC(=O)N(C(C(=O)NCC[NH+](C)C)C)C1c1ccc(F)cc1F

InChI:

InChI=1/C16H21F2N3O2S/c1-10(15(23)19-6-7-20(2)3)21-14(22)9-24-16(21)12-5-4-11(17)8-13(12)18/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,23)/p+1/t10-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8569 kcal/mol

Physical Properties
Molecular Weight: 358.433 g/mol	logS: -3.40971	SlogP: 0.2835	Reactive groups: 0

Topological Properties
Globularity: 0.153279	Sterimol/B1: 2.3753	Sterimol/B2: 2.54759	Sterimol/B3: 6.0557
Sterimol/B4: 8.73703	Sterimol/L: 14.3882

Surface and Volume Properties
Accessible surface: 592.653	Positive charged surface: 396.28	Negative charged surface: 196.372	Volume: 327
Hydrophobic surface: 426.659	Hydrophilic surface: 165.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01210065
COMGENEX-ZINC06777718