MMsINC Database Search


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MMsINC code: MMs01080328

Type: Ionized
Formula: C₉H₈N₅O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N\N=C(/C(=O)N)\C#N)cc1

InChI:

InChI=1/C9H9N5O3S/c10-5-8(9(11)15)14-13-6-1-3-7(4-2-6)18(12,16)17/h1-4H,(H5,11,12,13,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1618 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -2.44474	SlogP: -0.565016	Reactive groups: 0

Topological Properties
Globularity: 0.0333791	Sterimol/B1: 2.26398	Sterimol/B2: 2.46449	Sterimol/B3: 3.91955
Sterimol/B4: 6.23205	Sterimol/L: 14.2151

Surface and Volume Properties
Accessible surface: 462.344	Positive charged surface: 204.014	Negative charged surface: 258.33	Volume: 214.875
Hydrophobic surface: 156.927	Hydrophilic surface: 305.417

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01080327
CHEMSTAR-ZINC02134085