MMsINC Database Search


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MMsINC code: MMs00834336

Type: Neutral
Formula: C₁₀H₁₂N₂S

SMILES:

S1C(CN=C1Nc1ccccc1)C

InChI:

InChI=1/C10H12N2S/c1-8-7-11-10(13-8)12-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6678 kcal/mol

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -3.20563	SlogP: 2.5898	Reactive groups: 0

Topological Properties
Globularity: 0.0477873	Sterimol/B1: 2.36663	Sterimol/B2: 3.89129	Sterimol/B3: 3.98047
Sterimol/B4: 4.06998	Sterimol/L: 12.8918

Surface and Volume Properties
Accessible surface: 401.461	Positive charged surface: 250.908	Negative charged surface: 150.553	Volume: 191.125
Hydrophobic surface: 306.393	Hydrophilic surface: 95.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.