MMsINC Database Search


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MMsINC code: MMs01533497

Type: Neutral
Formula: C₉H₁₂N₂S

SMILES:

S(Cc1cc(ccc1)C)C(N)=N

InChI:

InChI=1/C9H12N2S/c1-7-3-2-4-8(5-7)6-12-9(10)11/h2-5H,6H2,1H3,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.183757 kcal/mol

Physical Properties
Molecular Weight: 180.275 g/mol	logS: -3.35952	SlogP: 2.38809	Reactive groups: 0

Topological Properties
Globularity: 0.0670239	Sterimol/B1: 2.372	Sterimol/B2: 3.06846	Sterimol/B3: 3.21588
Sterimol/B4: 6.01721	Sterimol/L: 12.6717

Surface and Volume Properties
Accessible surface: 398.212	Positive charged surface: 244.932	Negative charged surface: 153.28	Volume: 181.875
Hydrophobic surface: 241.068	Hydrophilic surface: 157.144

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.