MMsINC Database Search


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MMsINC code: MMs02750355

Type: Ionized
Formula: C₁₇H₂₀F₃N₄O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(nc1)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H19F3N4O2S/c1-23-7-9-24(10-8-23)27(25,26)15-5-6-16(21-12-15)22-14-4-2-3-13(11-14)17(18,19)20/h2-6,11-12H,7-10H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6765 kcal/mol

Physical Properties
Molecular Weight: 401.433 g/mol	logS: -3.05077	SlogP: 1.6745	Reactive groups: 0

Topological Properties
Globularity: 0.141246	Sterimol/B1: 2.21984	Sterimol/B2: 2.93235	Sterimol/B3: 5.99987
Sterimol/B4: 8.04071	Sterimol/L: 15.5872

Surface and Volume Properties
Accessible surface: 610.138	Positive charged surface: 357.02	Negative charged surface: 253.118	Volume: 340.875
Hydrophobic surface: 374.929	Hydrophilic surface: 235.209

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

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:

MMs02750354
PUBCHEM-ZINC00987870