MMsINC Database Search


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MMsINC code: MMs02985450

Type: Ionized
Formula: C₈H₅N₂O₂S-

SMILES:

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

InChI:

InChI=1/C8H6N2O2S/c9-4-13-7-3-5(8(11)12)1-2-6(7)10/h1-3H,10H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4215 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -2.79034	SlogP: 0.205484	Reactive groups: 0

Topological Properties
Globularity: 0.0708066	Sterimol/B1: 2.97494	Sterimol/B2: 3.36199	Sterimol/B3: 3.41487
Sterimol/B4: 5.63352	Sterimol/L: 10.4712

Surface and Volume Properties
Accessible surface: 362.107	Positive charged surface: 147.244	Negative charged surface: 214.863	Volume: 165.625
Hydrophobic surface: 145.756	Hydrophilic surface: 216.351

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

MMs02985449
PUBCHEM-ZINC03045406