MMsINC Database Search


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MMsINC code: MMs02659942

Type: Neutral
Formula: C₉H₁₂N₂S

SMILES:

S=C(N(CC)c1ccccc1)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3285 kcal/mol

Physical Properties
Molecular Weight: 180.275 g/mol	logS: -3.02741	SlogP: 1.7565	Reactive groups: 0

Topological Properties
Globularity: 0.234134	Sterimol/B1: 2.39245	Sterimol/B2: 2.72507	Sterimol/B3: 4.55669
Sterimol/B4: 6.6732	Sterimol/L: 10.5764

Surface and Volume Properties
Accessible surface: 378.138	Positive charged surface: 217.858	Negative charged surface: 160.28	Volume: 181.25
Hydrophobic surface: 246.716	Hydrophilic surface: 131.422

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.