MMsINC Database Search


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MMsINC code: MMs02543669

Type: Neutral
Formula: C₉H₁₂N₂S

SMILES:

S=C(Nc1ccccc1CC)N

InChI:

InChI=1/C9H12N2S/c1-2-7-5-3-4-6-8(7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5999 kcal/mol

Physical Properties
Molecular Weight: 180.275 g/mol	logS: -3.24494	SlogP: 1.90447	Reactive groups: 0

Topological Properties
Globularity: 0.102586	Sterimol/B1: 2.20159	Sterimol/B2: 2.52887	Sterimol/B3: 3.83298
Sterimol/B4: 7.47407	Sterimol/L: 10.6609

Surface and Volume Properties
Accessible surface: 375.89	Positive charged surface: 219.117	Negative charged surface: 156.772	Volume: 179.625
Hydrophobic surface: 218.071	Hydrophilic surface: 157.819

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.