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MMsINC code: MMs02219259

Type: Ionized
Formula: C₇H₆N₃O₂S₂-

SMILES:

S(C#N)c1cc(S(=O)([O-])=[NH])ccc1N

InChI:

InChI=1/C7H6N3O2S2/c8-4-13-7-3-5(14(10,11)12)1-2-6(7)9/h1-3H,9H2,(H-,10,11,12)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5731 kcal/mol

Physical Properties
Molecular Weight: 228.276 g/mol	logS: -2.81149	SlogP: 0.813584	Reactive groups: 0

Topological Properties
Globularity: 0.112338	Sterimol/B1: 2.81546	Sterimol/B2: 3.24016	Sterimol/B3: 3.49565
Sterimol/B4: 5.95465	Sterimol/L: 10.7423

Surface and Volume Properties
Accessible surface: 389.711	Positive charged surface: 150.862	Negative charged surface: 238.849	Volume: 181.5
Hydrophobic surface: 156.594	Hydrophilic surface: 233.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02219258
NCID-ZINC01555596