MMsINC Database Search


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MMsINC code: MMs02340561

Type: Ionized
Formula: C₁₀H₉N₄O₂S-

SMILES:

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

InChI:

InChI=1/C10H9N4O2S/c11-5-8(6-12)7-14-9-1-3-10(4-2-9)17(13,15)16/h1-4,8,14H,7H2,(H-,13,15,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7656 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.94356	SlogP: 0.733468	Reactive groups: 0

Topological Properties
Globularity: 0.0496186	Sterimol/B1: 2.46839	Sterimol/B2: 2.81213	Sterimol/B3: 4.00892
Sterimol/B4: 5.34598	Sterimol/L: 14.6357

Surface and Volume Properties
Accessible surface: 457.395	Positive charged surface: 196.138	Negative charged surface: 261.258	Volume: 217.625
Hydrophobic surface: 190.844	Hydrophilic surface: 266.551

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

MMs02340560
NCID-ZINC01714314