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MMsINC code: MMs01931770

Type: Ionized
Formula: C₁₄H₁₆FN₂OS+

SMILES:

S1CC[NH+](CC1)CC(=O)c1c2cc(F)ccc2[nH]c1

InChI:

InChI=1/C14H15FN2OS/c15-10-1-2-13-11(7-10)12(8-16-13)14(18)9-17-3-5-19-6-4-17/h1-2,7-8,16H,3-6,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5231 kcal/mol

Physical Properties
Molecular Weight: 279.359 g/mol	logS: -3.28889	SlogP: 1.1214	Reactive groups: 0

Topological Properties
Globularity: 0.0609288	Sterimol/B1: 3.0622	Sterimol/B2: 3.68295	Sterimol/B3: 3.69053
Sterimol/B4: 5.15708	Sterimol/L: 15.4995

Surface and Volume Properties
Accessible surface: 497.186	Positive charged surface: 307.257	Negative charged surface: 184.553	Volume: 259.625
Hydrophobic surface: 366.42	Hydrophilic surface: 130.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01931769
IBS-ZINC05215480