MMsINC Database Search


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MMsINC code: MMs00098588

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

s1c(cnc1N)Cc1ccc(OC)cc1

InChI:

InChI=1/C11H12N2OS/c1-14-9-4-2-8(3-5-9)6-10-7-13-11(12)15-10/h2-5,7H,6H2,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2515 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -2.58336	SlogP: 2.32467	Reactive groups: 0

Topological Properties
Globularity: 0.145777	Sterimol/B1: 2.39279	Sterimol/B2: 3.38224	Sterimol/B3: 4.0161
Sterimol/B4: 5.13116	Sterimol/L: 13.9805

Surface and Volume Properties
Accessible surface: 434.464	Positive charged surface: 297.971	Negative charged surface: 136.493	Volume: 208.5
Hydrophobic surface: 326.707	Hydrophilic surface: 107.757

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.