MMsINC Database Search


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

MMsINC code: MMs01840185

Type: Neutral
Formula: C₁₀H₂₀NO₄PS₂

SMILES:

S(P(=S)(OCC)C)CC(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C10H20NO4PS2/c1-5-15-16(4,17)18-6-8(12)11-9(7(2)3)10(13)14/h7,9H,5-6H2,1-4H3,(H,11,12)(H,13,14)/t9-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1469 kcal/mol

Physical Properties
Molecular Weight: 313.379 g/mol	logS: -2.94027	SlogP: 1.9208	Reactive groups: 0

Topological Properties
Globularity: 0.0816926	Sterimol/B1: 2.69423	Sterimol/B2: 3.33797	Sterimol/B3: 4.80885
Sterimol/B4: 5.11135	Sterimol/L: 15.3635

Surface and Volume Properties
Accessible surface: 534.902	Positive charged surface: 316.209	Negative charged surface: 218.693	Volume: 278.875
Hydrophobic surface: 262.71	Hydrophilic surface: 272.192

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

MMs01840186
IBS-ZINC02350529