MMsINC Database Search


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MMsINC code: MMs00605710

Type: Neutral
Formula: C₁₂H₁₄N₂O₃S

SMILES:

S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)CC

InChI:

InChI=1/C12H14N2O3S/c1-3-10(15)14-12(18)13-9-6-8(11(16)17)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,16,17)(H2,13,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7986 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -3.38946	SlogP: 1.91622	Reactive groups: 0

Topological Properties
Globularity: 0.0301574	Sterimol/B1: 2.93593	Sterimol/B2: 3.26531	Sterimol/B3: 4.23394
Sterimol/B4: 5.85784	Sterimol/L: 14.6888

Surface and Volume Properties
Accessible surface: 487.63	Positive charged surface: 294.077	Negative charged surface: 193.554	Volume: 241.375
Hydrophobic surface: 267.367	Hydrophilic surface: 220.263

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

MMs00605711
CHEMBRIDGE-ZINC00308478