MMsINC Database Search


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MMsINC code: MMs00048839

Type: Neutral
Formula: C₉H₁₂N₂S

SMILES:

S=C(NCc1ccccc1)NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5199 kcal/mol

Physical Properties
Molecular Weight: 180.275 g/mol	logS: -2.58887	SlogP: 1.5469	Reactive groups: 1

Topological Properties
Globularity: 0.0826802	Sterimol/B1: 2.52777	Sterimol/B2: 3.61789	Sterimol/B3: 3.62097
Sterimol/B4: 4.66438	Sterimol/L: 13.1136

Surface and Volume Properties
Accessible surface: 399.021	Positive charged surface: 255.986	Negative charged surface: 143.035	Volume: 183.125
Hydrophobic surface: 293.168	Hydrophilic surface: 105.853

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.