MMsINC Database Search


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

MMsINC code: MMs02240332

Type: Neutral
Formula: C₁₂H₂₀N₂O₄S

SMILES:

S1CC(N(C=O)C1(C)C)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C12H20N2O4S/c1-7(2)9(11(17)18)13-10(16)8-5-19-12(3,4)14(8)6-15/h6-9H,5H2,1-4H3,(H,13,16)(H,17,18)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9294 kcal/mol

Physical Properties
Molecular Weight: 288.368 g/mol	logS: -2.30366	SlogP: 0.5217	Reactive groups: 0

Topological Properties
Globularity: 0.113894	Sterimol/B1: 2.54647	Sterimol/B2: 2.84995	Sterimol/B3: 4.52366
Sterimol/B4: 5.3074	Sterimol/L: 13.5622

Surface and Volume Properties
Accessible surface: 493.031	Positive charged surface: 310.333	Negative charged surface: 182.698	Volume: 264.875
Hydrophobic surface: 245.105	Hydrophilic surface: 247.926

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02240333
NCID-ZINC01583469