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MMsINC code: MMs02900881

Type: Ionized
Formula: C₁₁H₈N₂O₆PS₂-

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)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.30608 kcal/mol

Physical Properties
Molecular Weight: 359.299 g/mol	logS: -3.24724	SlogP: -0.6905	Reactive groups: 0

Topological Properties
Globularity: 0.0378638	Sterimol/B1: 2.74131	Sterimol/B2: 3.10389	Sterimol/B3: 4.19435
Sterimol/B4: 5.91084	Sterimol/L: 17.4572

Surface and Volume Properties
Accessible surface: 524.667	Positive charged surface: 235.943	Negative charged surface: 288.724	Volume: 265.875
Hydrophobic surface: 212.266	Hydrophilic surface: 312.401

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 2	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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Parent related molecule:

MMs02900880
PUBCHEM-ZINC02558713