MMsINC Database Search


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MMsINC code: MMs02375992

Type: Tautomer
Formula: C₉H₁₂N₂S

SMILES:

S1CCCC1c1cccnc1N

InChI:

InChI=1/C9H12N2S/c10-9-7(3-1-5-11-9)8-4-2-6-12-8/h1,3,5,8H,2,4,6H2,(H2,10,11)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4475 kcal/mol

Physical Properties
Molecular Weight: 180.275 g/mol	logS: -1.6767	SlogP: 2.3274	Reactive groups: 0

Topological Properties
Globularity: 0.0993238	Sterimol/B1: 2.49834	Sterimol/B2: 2.98084	Sterimol/B3: 3.54948
Sterimol/B4: 5.92992	Sterimol/L: 11.2479

Surface and Volume Properties
Accessible surface: 365.293	Positive charged surface: 260.213	Negative charged surface: 105.079	Volume: 174.625
Hydrophobic surface: 255.356	Hydrophilic surface: 109.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02375991
NCID-ZINC01870008