MMsINC Database Search


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MMsINC code: MMs02706278

Type: Ionized
Formula: C₁₃H₁₅N₂O₃S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC(=O)CC(C)C

InChI:

InChI=1/C13H16N2O3S/c1-8(2)7-11(16)15-13(19)14-10-5-3-9(4-6-10)12(17)18/h3-6,8H,7H2,1-2H3,(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)=37.6601 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -4.51988	SlogP: 0.9092	Reactive groups: 0

Topological Properties
Globularity: 0.0271013	Sterimol/B1: 2.53823	Sterimol/B2: 3.02152	Sterimol/B3: 4.68545
Sterimol/B4: 5.08916	Sterimol/L: 17.6673

Surface and Volume Properties
Accessible surface: 528.553	Positive charged surface: 277.909	Negative charged surface: 250.644	Volume: 262.375
Hydrophobic surface: 280.464	Hydrophilic surface: 248.089

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:

MMs02706277
PUBCHEM-ZINC00570111