MMsINC Database Search


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

MMsINC code: MMs03682018

Type: Neutral
Formula: C₁₀H₁₅N₂O₇PS

SMILES:

SC1CC(OC1COP(O)(O)=O)N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-44.1416 kcal/mol

Physical Properties
Molecular Weight: 338.277 g/mol	logS: -1.27149	SlogP: -1.1055	Reactive groups: 1

Topological Properties
Globularity: 0.0967482	Sterimol/B1: 2.17011	Sterimol/B2: 2.86661	Sterimol/B3: 4.07807
Sterimol/B4: 8.80949	Sterimol/L: 13.3465

Surface and Volume Properties
Accessible surface: 520.881	Positive charged surface: 289.682	Negative charged surface: 231.2	Volume: 261.75
Hydrophobic surface: 205.361	Hydrophilic surface: 315.52

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03682019
PUBCHEM-ZINC06352449