MMsINC Database Search


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MMsINC code: MMs02227452

Type: Neutral
Formula: C₁₂H₁₁N₃S

SMILES:

S=C(N)c1ccccc1\N=C\c1[nH]ccc1

InChI:

InChI=1/C12H11N3S/c13-12(16)10-5-1-2-6-11(10)15-8-9-4-3-7-14-9/h1-8,14H,(H2,13,16)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8071 kcal/mol

Physical Properties
Molecular Weight: 229.307 g/mol	logS: -3.21127	SlogP: 2.3995	Reactive groups: 0

Topological Properties
Globularity: 0.0357739	Sterimol/B1: 2.58595	Sterimol/B2: 3.06432	Sterimol/B3: 3.436
Sterimol/B4: 6.36001	Sterimol/L: 13.4538

Surface and Volume Properties
Accessible surface: 437.619	Positive charged surface: 235.257	Negative charged surface: 202.362	Volume: 219.5
Hydrophobic surface: 269.397	Hydrophilic surface: 168.222

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