MMsINC Database Search


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MMsINC code: MMs00016502

Type: Neutral
Formula: C₁₁H₁₄N₂OS

SMILES:

S1CCN(CC(O)c2ccccc2)C1=N

InChI:

InChI=1/C11H14N2OS/c12-11-13(6-7-15-11)8-10(14)9-4-2-1-3-5-9/h1-5,10,12,14H,6-8H2/b12-11-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2655 kcal/mol

Physical Properties
Molecular Weight: 222.312 g/mol	logS: -2.61992	SlogP: 1.79907	Reactive groups: 0

Topological Properties
Globularity: 0.0494908	Sterimol/B1: 2.50579	Sterimol/B2: 3.38898	Sterimol/B3: 3.59145
Sterimol/B4: 4.79473	Sterimol/L: 13.4628

Surface and Volume Properties
Accessible surface: 432.926	Positive charged surface: 263.981	Negative charged surface: 168.945	Volume: 213.875
Hydrophobic surface: 285.532	Hydrophilic surface: 147.394

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

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Ions/Tautomers related molecules: no related molecules available.