MMsINC Database Search


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MMsINC code: MMs00717490

Type: Neutral
Formula: C₁₂H₁₉FN₃S+

SMILES:

S=C(Nc1cc(F)ccc1)NCCC[NH+](C)C

InChI:

InChI=1/C12H18FN3S/c1-16(2)8-4-7-14-12(17)15-11-6-3-5-10(13)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H2,14,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1547 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.01508	SlogP: 0.6467	Reactive groups: 0

Topological Properties
Globularity: 0.0309742	Sterimol/B1: 2.19457	Sterimol/B2: 2.72772	Sterimol/B3: 4.40241
Sterimol/B4: 5.70202	Sterimol/L: 17.4794

Surface and Volume Properties
Accessible surface: 517.539	Positive charged surface: 356.871	Negative charged surface: 160.667	Volume: 255.75
Hydrophobic surface: 370.16	Hydrophilic surface: 147.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs00717491
CHEMBRIDGE-ZINC02812804