MMsINC Database Search


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MMsINC code: MMs02477561

Type: Ionized
Formula: C₈H₈N₅O₄S₃-

SMILES:

s1c(nnc1S(=O)([O-])=[NH])NS(=O)(=O)c1cc(N)ccc1

InChI:

InChI=1/C8H8N5O4S3/c9-5-2-1-3-6(4-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H2-,10,11,13,14,15)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5862 kcal/mol

Physical Properties
Molecular Weight: 334.381 g/mol	logS: -3.55855	SlogP: -0.1073	Reactive groups: 0

Topological Properties
Globularity: 0.175826	Sterimol/B1: 2.46237	Sterimol/B2: 2.67896	Sterimol/B3: 5.30539
Sterimol/B4: 6.56199	Sterimol/L: 13.3663

Surface and Volume Properties
Accessible surface: 488.254	Positive charged surface: 190.694	Negative charged surface: 297.559	Volume: 240
Hydrophobic surface: 192.007	Hydrophilic surface: 296.247

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

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:

Parent related molecule:

MMs02477560
NCID-ZINC05579308