MMsINC Database Search


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MMsINC code: MMs01412925

Type: Neutral
Formula: C₁₀H₁₂N₂S

SMILES:

s1cc(nc1-n1c(ccc1C)C)C

InChI:

InChI=1/C10H12N2S/c1-7-6-13-10(11-7)12-8(2)4-5-9(12)3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7736 kcal/mol

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -1.95751	SlogP: 2.85906	Reactive groups: 0

Topological Properties
Globularity: 0.0281431	Sterimol/B1: 2.09333	Sterimol/B2: 2.51262	Sterimol/B3: 2.51942
Sterimol/B4: 7.07194	Sterimol/L: 11.8066

Surface and Volume Properties
Accessible surface: 392.195	Positive charged surface: 222.533	Negative charged surface: 169.662	Volume: 192.25
Hydrophobic surface: 368.413	Hydrophilic surface: 23.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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.