MMsINC Database Search


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MMsINC code: MMs00079802

Type: Neutral
Formula: C₁₂H₁₂N₂S

SMILES:

S(c1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C12H12N2S/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4144 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -4.36152	SlogP: 3.24464	Reactive groups: 0

Topological Properties
Globularity: 0.106708	Sterimol/B1: 2.06714	Sterimol/B2: 3.61118	Sterimol/B3: 3.77091
Sterimol/B4: 7.09752	Sterimol/L: 13.0939

Surface and Volume Properties
Accessible surface: 438.321	Positive charged surface: 255.38	Negative charged surface: 182.941	Volume: 214.875
Hydrophobic surface: 379.975	Hydrophilic surface: 58.346

Pharmacophoric Properties
Hydrogen bond donors: 0	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.