MMsINC Database Search


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MMsINC code: MMs01161685

Type: Ionized
Formula: C₁₄H₁₅FNO₃S-

SMILES:

S1CC(N(C(=O)c2cc(F)ccc2)C1C(C)C)C(=O)[O-]

InChI:

InChI=1/C14H16FNO3S/c1-8(2)13-16(11(7-20-13)14(18)19)12(17)9-4-3-5-10(15)6-9/h3-6,8,11,13H,7H2,1-2H3,(H,18,19)/p-1/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3237 kcal/mol

Physical Properties
Molecular Weight: 296.342 g/mol	logS: -3.72849	SlogP: 1.1153	Reactive groups: 0

Topological Properties
Globularity: 0.268628	Sterimol/B1: 2.32809	Sterimol/B2: 2.92006	Sterimol/B3: 4.91564
Sterimol/B4: 8.14318	Sterimol/L: 12.3177

Surface and Volume Properties
Accessible surface: 481.195	Positive charged surface: 243.622	Negative charged surface: 237.573	Volume: 263.875
Hydrophobic surface: 321.439	Hydrophilic surface: 159.756

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

search links for this molecule:

Parent related molecule:

MMs01161684
COMGENEX-ZINC04795983