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MMsINC code: MMs02404234

Type: Tautomer
Formula: C₁₀H₁₂N₂S

SMILES:

SCc1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C10H12N2S/c1-6-3-8-9(4-7(6)2)12-10(5-13)11-8/h3-4,13H,5H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8623 kcal/mol

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -3.54626	SlogP: 2.87594	Reactive groups: 1

Topological Properties
Globularity: 0.0340484	Sterimol/B1: 2.46105	Sterimol/B2: 2.49844	Sterimol/B3: 3.42409
Sterimol/B4: 5.41492	Sterimol/L: 12.8776

Surface and Volume Properties
Accessible surface: 406.629	Positive charged surface: 241.084	Negative charged surface: 165.545	Volume: 188.625
Hydrophobic surface: 296.844	Hydrophilic surface: 109.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02404233
NCID-ZINC04775707