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MMsINC code: MMs03127878

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.21648 kcal/mol

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

Topological Properties
Globularity: 0.0243222	Sterimol/B1: 2.61967	Sterimol/B2: 2.67253	Sterimol/B3: 3.51415
Sterimol/B4: 5.73863	Sterimol/L: 17.7995

Surface and Volume Properties
Accessible surface: 539.813	Positive charged surface: 261.617	Negative charged surface: 278.197	Volume: 264.625
Hydrophobic surface: 209.661	Hydrophilic surface: 330.152

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

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Ions/Tautomers related molecules

MMs03127879
PUBCHEM-ZINC04521650