MMsINC Database Search


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MMsINC code: MMs00624437

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

S=C(Nc1cc(ccc1)C(O)=O)NC(=O)C(C)(C)C

InChI:

InChI=1/C13H16N2O3S/c1-13(2,3)11(18)15-12(19)14-9-6-4-5-8(7-9)10(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.604 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -3.63253	SlogP: 2.2439	Reactive groups: 0

Topological Properties
Globularity: 0.0475103	Sterimol/B1: 2.71376	Sterimol/B2: 3.24629	Sterimol/B3: 4.22058
Sterimol/B4: 5.84546	Sterimol/L: 14.8311

Surface and Volume Properties
Accessible surface: 509.523	Positive charged surface: 294.562	Negative charged surface: 214.961	Volume: 258
Hydrophobic surface: 267.172	Hydrophilic surface: 242.351

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

MMs00624438
CHEMBRIDGE-ZINC00465081