MMsINC Database Search


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MMsINC code: MMs02123551

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S1CC2N(C1C(OC)=O)C(=O)CN(Cc1cc(ccc1)C)C2=O

InChI:

InChI=1/C16H18N2O4S/c1-10-4-3-5-11(6-10)7-17-8-13(19)18-12(14(17)20)9-23-15(18)16(21)22-2/h3-6,12,15H,7-9H2,1-2H3/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.503 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -3.54398	SlogP: 1.04672	Reactive groups: 0

Topological Properties
Globularity: 0.135891	Sterimol/B1: 2.22838	Sterimol/B2: 3.31483	Sterimol/B3: 4.74563
Sterimol/B4: 7.91698	Sterimol/L: 14.3074

Surface and Volume Properties
Accessible surface: 556.289	Positive charged surface: 370.306	Negative charged surface: 185.983	Volume: 303.125
Hydrophobic surface: 416.088	Hydrophilic surface: 140.201

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

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.