MMsINC Database Search


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MMsINC code: MMs02404576

Type: Neutral
Formula: C₁₃H₁₆N₂O₄S

SMILES:

SCC(NC(=O)CNC(=O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C13H16N2O4S/c1-19-13(18)10(8-20)15-11(16)7-14-12(17)9-5-3-2-4-6-9/h2-6,10,20H,7-8H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8086 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -3.10021	SlogP: 0.004	Reactive groups: 1

Topological Properties
Globularity: 0.0403695	Sterimol/B1: 2.24312	Sterimol/B2: 3.22287	Sterimol/B3: 4.37313
Sterimol/B4: 5.28458	Sterimol/L: 17.9668

Surface and Volume Properties
Accessible surface: 547.282	Positive charged surface: 352.684	Negative charged surface: 194.598	Volume: 267.125
Hydrophobic surface: 394.68	Hydrophilic surface: 152.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.