MMsINC Database Search


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MMsINC code: MMs02706277

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8766 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -4.25943	SlogP: 2.2439	Reactive groups: 0

Topological Properties
Globularity: 0.0193796	Sterimol/B1: 2.19124	Sterimol/B2: 2.54944	Sterimol/B3: 3.44042
Sterimol/B4: 5.84529	Sterimol/L: 17.2563

Surface and Volume Properties
Accessible surface: 512.487	Positive charged surface: 316.028	Negative charged surface: 196.459	Volume: 257.5
Hydrophobic surface: 270.444	Hydrophilic surface: 242.043

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02706278
PUBCHEM-ZINC00570111