MMsINC Database Search


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MMsINC code: MMs02985937

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S1CC2N(C1C(OC)=O)C(=O)CN(CCc1ccccc1)C2=O

InChI:

InChI=1/C16H18N2O4S/c1-22-16(21)15-18-12(10-23-15)14(20)17(9-13(18)19)8-7-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.469 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -3.13153	SlogP: 0.51437	Reactive groups: 0

Topological Properties
Globularity: 0.0325709	Sterimol/B1: 2.50943	Sterimol/B2: 2.54231	Sterimol/B3: 3.69826
Sterimol/B4: 7.20184	Sterimol/L: 17.6463

Surface and Volume Properties
Accessible surface: 563.774	Positive charged surface: 369.218	Negative charged surface: 194.556	Volume: 304.625
Hydrophobic surface: 430.054	Hydrophilic surface: 133.72

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.