MMsINC Database Search


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MMsINC code: MMs00290725

Type: Ionized
Formula: C₁₅H₂₀NO₄S-

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)[O-])c1c(cc(cc1C)C)C

InChI:

InChI=1/C15H21NO4S/c1-10-7-11(2)14(12(3)8-10)21(19,20)16-6-4-5-13(9-16)15(17)18/h7-8,13H,4-6,9H2,1-3H3,(H,17,18)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5264 kcal/mol

Physical Properties
Molecular Weight: 310.394 g/mol	logS: -2.65845	SlogP: 0.76246	Reactive groups: 0

Topological Properties
Globularity: 0.344582	Sterimol/B1: 2.89163	Sterimol/B2: 3.87908	Sterimol/B3: 5.6336
Sterimol/B4: 6.26544	Sterimol/L: 11.8383

Surface and Volume Properties
Accessible surface: 486.56	Positive charged surface: 282.188	Negative charged surface: 204.371	Volume: 288.375
Hydrophobic surface: 357.045	Hydrophilic surface: 129.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00290724
ASINEX-ZINC03865031