MMsINC Database Search


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MMsINC code: MMs01959004

Type: Ionized
Formula: C₁₄H₁₆NO₅S-

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)[O-])c1ccc(cc1)C(=O)C

InChI:

InChI=1/C14H17NO5S/c1-10(16)11-4-6-13(7-5-11)21(19,20)15-8-2-3-12(9-15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7177 kcal/mol

Physical Properties
Molecular Weight: 310.35 g/mol	logS: -2.17586	SlogP: 0.0398	Reactive groups: 0

Topological Properties
Globularity: 0.251395	Sterimol/B1: 3.3004	Sterimol/B2: 4.80566	Sterimol/B3: 5.72869
Sterimol/B4: 5.7514	Sterimol/L: 12.851

Surface and Volume Properties
Accessible surface: 489.574	Positive charged surface: 260.866	Negative charged surface: 228.708	Volume: 270.875
Hydrophobic surface: 303.596	Hydrophilic surface: 185.978

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

search links for this molecule:

Parent related molecule:

MMs01959003
IBS-ZINC06645537