MMsINC Database Search


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MMsINC code: MMs00075613

Type: Neutral
Formula: C₁₃H₁₂N₂S

SMILES:

s1c(C)c(nc1C)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H12N2S/c1-8-13(15-9(2)16-8)11-7-14-12-6-4-3-5-10(11)12/h3-7,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7329 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -3.24527	SlogP: 3.90824	Reactive groups: 0

Topological Properties
Globularity: 0.0808426	Sterimol/B1: 2.19606	Sterimol/B2: 2.26166	Sterimol/B3: 3.92914
Sterimol/B4: 7.15626	Sterimol/L: 12.6701

Surface and Volume Properties
Accessible surface: 441.596	Positive charged surface: 234.826	Negative charged surface: 198.714	Volume: 222.125
Hydrophobic surface: 387.627	Hydrophilic surface: 53.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.