MMsINC Database Search


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

MMsINC code: MMs01840190

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7434 kcal/mol

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

Topological Properties
Globularity: 0.111993	Sterimol/B1: 2.79931	Sterimol/B2: 3.99798	Sterimol/B3: 4.48245
Sterimol/B4: 6.20544	Sterimol/L: 14.3904

Surface and Volume Properties
Accessible surface: 510.888	Positive charged surface: 293.273	Negative charged surface: 217.616	Volume: 278.25
Hydrophobic surface: 255.77	Hydrophilic surface: 255.118

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

MMs01840191
IBS-ZINC02350533