MMsINC Database Search


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MMsINC code: MMs00019960

Type: Neutral
Formula: C₉H₁₂N₂S

SMILES:

S=C(NCCc1ccccc1)N

InChI:

InChI=1/C9H12N2S/c10-9(12)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.801 kcal/mol

Physical Properties
Molecular Weight: 180.275 g/mol	logS: -2.57476	SlogP: 1.06227	Reactive groups: 0

Topological Properties
Globularity: 0.0813942	Sterimol/B1: 3.51081	Sterimol/B2: 3.61744	Sterimol/B3: 3.61852
Sterimol/B4: 4.17652	Sterimol/L: 13.2124

Surface and Volume Properties
Accessible surface: 398.007	Positive charged surface: 228.212	Negative charged surface: 169.795	Volume: 182.125
Hydrophobic surface: 242.409	Hydrophilic surface: 155.598

Pharmacophoric Properties
Hydrogen bond donors: 2	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.