MMsINC Database Search


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MMsINC code: MMs00916924

Type: Ionized
Formula: C₁₅H₂₀NO₄S-

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)[O-])c1c(cc(cc1C)C)C

InChI:

InChI=1/C15H21NO4S/c1-10-8-11(2)14(12(3)9-10)21(19,20)16-6-4-13(5-7-16)15(17)18/h8-9,13H,4-7H2,1-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2643 kcal/mol

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

Topological Properties
Globularity: 0.456142	Sterimol/B1: 3.91571	Sterimol/B2: 4.83274	Sterimol/B3: 4.90874
Sterimol/B4: 6.35216	Sterimol/L: 11.4398

Surface and Volume Properties
Accessible surface: 491.932	Positive charged surface: 291.922	Negative charged surface: 200.009	Volume: 286.75
Hydrophobic surface: 360.771	Hydrophilic surface: 131.161

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

MMs00916923
CHEMDIV-ZINC03865029