MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03463380

Type: Neutral
Formula: C₁₅H₂₀N₂O₄S

SMILES:

S(CC1N(c2cc(OC)ccc2NC1=O)C(OC(C)C)=O)C

InChI:

InChI=1/C15H20N2O4S/c1-9(2)21-15(19)17-12-7-10(20-3)5-6-11(12)16-14(18)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2405 kcal/mol

Physical Properties
Molecular Weight: 324.401 g/mol	logS: -3.60541	SlogP: 2.7303	Reactive groups: 0

Topological Properties
Globularity: 0.356119	Sterimol/B1: 2.81005	Sterimol/B2: 3.51534	Sterimol/B3: 5.92733
Sterimol/B4: 9.15617	Sterimol/L: 12.8282

Surface and Volume Properties
Accessible surface: 552.768	Positive charged surface: 370.952	Negative charged surface: 181.816	Volume: 298.875
Hydrophobic surface: 393.861	Hydrophilic surface: 158.907

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.