MMsINC Database Search


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MMsINC code: MMs00605526

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

s1c(ccc1\C=C/1\C(=O)N(CC2OCCC2)C(=O)NC\1=O)C

InChI:

InChI=1/C15H16N2O4S/c1-9-4-5-11(22-9)7-12-13(18)16-15(20)17(14(12)19)8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,18,20)/b12-7+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5334 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -3.52019	SlogP: 1.69732	Reactive groups: 0

Topological Properties
Globularity: 0.0807332	Sterimol/B1: 2.30866	Sterimol/B2: 4.04766	Sterimol/B3: 5.10555
Sterimol/B4: 5.57797	Sterimol/L: 16.3652

Surface and Volume Properties
Accessible surface: 532.916	Positive charged surface: 343.213	Negative charged surface: 189.703	Volume: 282.5
Hydrophobic surface: 412.766	Hydrophilic surface: 120.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.