MMsINC Database Search


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MMsINC code: MMs02627566

Type: Ionized
Formula: C₁₂H₁₇N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C(CCC)C)cc1

InChI:

InChI=1/C12H18N2O3S/c1-3-4-9(2)12(15)14-10-5-7-11(8-6-10)18(13,16)17/h5-9H,3-4H2,1-2H3,(H3,13,14,15,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8492 kcal/mol

Physical Properties
Molecular Weight: 269.345 g/mol	logS: -3.27931	SlogP: 2.0329	Reactive groups: 0

Topological Properties
Globularity: 0.043195	Sterimol/B1: 2.70852	Sterimol/B2: 2.91629	Sterimol/B3: 4.06077
Sterimol/B4: 4.67914	Sterimol/L: 16.9609

Surface and Volume Properties
Accessible surface: 504.636	Positive charged surface: 275.713	Negative charged surface: 228.922	Volume: 251.125
Hydrophobic surface: 326.75	Hydrophilic surface: 177.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs02627565
PUBCHEM-ZINC00030896