MMsINC Database Search


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MMsINC code: MMs01683288

Type: Neutral
Formula: C₁₆H₁₉FN₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(cc1)C[NH2+]C(C(=O)Nc1ccccc1F)C

InChI:

InChI=1/C16H18FN3O3S/c1-11(16(21)20-15-5-3-2-4-14(15)17)19-10-12-6-8-13(9-7-12)24(18,22)23/h2-9,11,19H,10H2,1H3,(H,20,21)(H2,18,22,23)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7254 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -3.94622	SlogP: 0.8301	Reactive groups: 0

Topological Properties
Globularity: 0.0306997	Sterimol/B1: 2.19658	Sterimol/B2: 3.16653	Sterimol/B3: 4.11092
Sterimol/B4: 7.18537	Sterimol/L: 19.1742

Surface and Volume Properties
Accessible surface: 605.218	Positive charged surface: 326.18	Negative charged surface: 279.038	Volume: 315.75
Hydrophobic surface: 401.932	Hydrophilic surface: 203.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01683290
ENAMINE-ZINC06602151