MMsINC Database Search


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MMsINC code: MMs00566990

Type: Neutral
Formula: C₁₀H₆N₄OS

SMILES:

SC=1NC(=O)C(C#N)=C(N=1)c1ccncc1

InChI:

InChI=1/C10H6N4OS/c11-5-7-8(6-1-3-12-4-2-6)13-10(16)14-9(7)15/h1-4H,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3556 kcal/mol

Physical Properties
Molecular Weight: 230.251 g/mol	logS: -2.90654	SlogP: 0.731884	Reactive groups: 0

Topological Properties
Globularity: 0.0710701	Sterimol/B1: 2.09888	Sterimol/B2: 3.37487	Sterimol/B3: 3.44976
Sterimol/B4: 6.45943	Sterimol/L: 11.3453

Surface and Volume Properties
Accessible surface: 409.188	Positive charged surface: 228.056	Negative charged surface: 181.132	Volume: 196.25
Hydrophobic surface: 184.344	Hydrophilic surface: 224.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.