MMsINC Database Search


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MMsINC code: MMs00109486

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

s1ccnc1NCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7751 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -2.47099	SlogP: 3.0302	Reactive groups: 0

Topological Properties
Globularity: 0.0496879	Sterimol/B1: 2.47905	Sterimol/B2: 2.87925	Sterimol/B3: 3.69158
Sterimol/B4: 4.71193	Sterimol/L: 15.7804

Surface and Volume Properties
Accessible surface: 442.249	Positive charged surface: 289.376	Negative charged surface: 152.872	Volume: 211.125
Hydrophobic surface: 381.77	Hydrophilic surface: 60.479

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.