MMsINC Database Search


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MMsINC code: MMs02706108

Type: Ionized
Formula: C₁₃H₁₅N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)CCC

InChI:

InChI=1/C13H16N2O3S/c1-3-4-11(16)15-13(19)14-10-7-9(12(17)18)6-5-8(10)2/h5-7H,3-4H2,1-2H3,(H,17,18)(H2,14,15,16,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6564 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -4.16513	SlogP: 0.97162	Reactive groups: 0

Topological Properties
Globularity: 0.0424626	Sterimol/B1: 2.47183	Sterimol/B2: 4.89022	Sterimol/B3: 5.45389
Sterimol/B4: 5.53093	Sterimol/L: 16.1916

Surface and Volume Properties
Accessible surface: 527.251	Positive charged surface: 280.198	Negative charged surface: 247.053	Volume: 260.75
Hydrophobic surface: 301.852	Hydrophilic surface: 225.399

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02706107
PUBCHEM-ZINC00569774