MMsINC Database Search


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MMsINC code: MMs02219258

Type: Neutral
Formula: C₇H₇N₃O₂S₂

SMILES:

S(C#N)c1cc(S(=O)(=O)N)ccc1N

InChI:

InChI=1/C7H7N3O2S2/c8-4-13-7-3-5(14(10,11)12)1-2-6(7)9/h1-3H,9H2,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3106 kcal/mol

Physical Properties
Molecular Weight: 229.284 g/mol	logS: -2.7871	SlogP: 0.489384	Reactive groups: 0

Topological Properties
Globularity: 0.0739219	Sterimol/B1: 2.58513	Sterimol/B2: 2.73617	Sterimol/B3: 3.24473
Sterimol/B4: 7.74237	Sterimol/L: 10.6384

Surface and Volume Properties
Accessible surface: 385.49	Positive charged surface: 178.534	Negative charged surface: 206.955	Volume: 180.625
Hydrophobic surface: 127.621	Hydrophilic surface: 257.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02219259
NCID-ZINC01555596