MMsINC Database Search


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MMsINC code: MMs00020660

Type: Neutral
Formula: C₈H₁₀N₂S

SMILES:

S=C(NCc1ccccc1)N

InChI:

InChI=1/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.31871 kcal/mol

Physical Properties
Molecular Weight: 166.248 g/mol	logS: -2.51329	SlogP: 1.2862	Reactive groups: 0

Topological Properties
Globularity: 0.116715	Sterimol/B1: 2.78531	Sterimol/B2: 3.61744	Sterimol/B3: 3.61854
Sterimol/B4: 4.40587	Sterimol/L: 11.8941

Surface and Volume Properties
Accessible surface: 371.761	Positive charged surface: 203.911	Negative charged surface: 167.85	Volume: 165.125
Hydrophobic surface: 213.081	Hydrophilic surface: 158.68

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.