MMsINC Database Search


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

MMsINC code: MMs02900880

Type: Neutral
Formula: C₁₁H₉N₂O₆PS₂

SMILES:

S1CC(N=C1c1sc2cc(OP(O)(O)=O)ccc2n1)C(O)=O

InChI:

InChI=1/C11H9N2O6PS2/c14-11(15)7-4-21-9(13-7)10-12-6-2-1-5(3-8(6)22-10)19-20(16,17)18/h1-3,7H,4H2,(H,14,15)(H2,16,17,18)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.23911 kcal/mol

Physical Properties
Molecular Weight: 360.307 g/mol	logS: -2.98679	SlogP: 0.6442	Reactive groups: 0

Topological Properties
Globularity: 0.0376891	Sterimol/B1: 2.097	Sterimol/B2: 2.7761	Sterimol/B3: 4.49118
Sterimol/B4: 5.40578	Sterimol/L: 17.4465

Surface and Volume Properties
Accessible surface: 539.434	Positive charged surface: 261.234	Negative charged surface: 278.2	Volume: 265.75
Hydrophobic surface: 209.379	Hydrophilic surface: 330.055

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02900881
PUBCHEM-ZINC02558713