MMsINC Database Search


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MMsINC code: MMs02544431

Type: Ionized
Formula: C₈H₈N₃O₂S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NN

InChI:

InChI=1/C8H9N3O2S/c9-11-8(14)10-6-3-1-5(2-4-6)7(12)13/h1-4H,9H2,(H,12,13)(H2,10,11,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4401 kcal/mol

Physical Properties
Molecular Weight: 210.237 g/mol	logS: -2.77903	SlogP: -0.7898	Reactive groups: 0

Topological Properties
Globularity: 0.00644016	Sterimol/B1: 2.32592	Sterimol/B2: 2.34008	Sterimol/B3: 3.82279
Sterimol/B4: 4.85085	Sterimol/L: 12.7253

Surface and Volume Properties
Accessible surface: 397.189	Positive charged surface: 187.898	Negative charged surface: 209.291	Volume: 181.75
Hydrophobic surface: 134.078	Hydrophilic surface: 263.111

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02544430
OAKWOOD-ZINC02528172