MMsINC Database Search


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

MMsINC code: MMs03851390

Type: Neutral
Formula: C₁₅H₂₀N₂O₄S

SMILES:

S1C(C)(C)C(NC1CNC(=O)COc1ccccc1)C(O)=O

InChI:

InChI=1/C15H20N2O4S/c1-15(2)13(14(19)20)17-12(22-15)8-16-11(18)9-21-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2879 kcal/mol

Physical Properties
Molecular Weight: 324.401 g/mol	logS: -3.04648	SlogP: 1.0759	Reactive groups: 0

Topological Properties
Globularity: 0.0536994	Sterimol/B1: 2.55708	Sterimol/B2: 4.53351	Sterimol/B3: 4.55021
Sterimol/B4: 4.69527	Sterimol/L: 17.0659

Surface and Volume Properties
Accessible surface: 569.684	Positive charged surface: 354.151	Negative charged surface: 215.533	Volume: 298.375
Hydrophobic surface: 366.462	Hydrophilic surface: 203.222

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03851391
PUBCHEM-ZINC06755026