MMsINC Database Search


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MMsINC code: MMs02644423

Type: Neutral
Formula: C₁₂H₁₇NOS

SMILES:

S1CCN(CC1)Cc1ccccc1OC

InChI:

InChI=1/C12H17NOS/c1-14-12-5-3-2-4-11(12)10-13-6-8-15-9-7-13/h2-5H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8101 kcal/mol

Physical Properties
Molecular Weight: 223.34 g/mol	logS: -2.44743	SlogP: 2.5104	Reactive groups: 0

Topological Properties
Globularity: 0.189852	Sterimol/B1: 2.46982	Sterimol/B2: 3.51465	Sterimol/B3: 3.81399
Sterimol/B4: 7.41865	Sterimol/L: 11.9341

Surface and Volume Properties
Accessible surface: 443.57	Positive charged surface: 333.684	Negative charged surface: 109.885	Volume: 225
Hydrophobic surface: 391.625	Hydrophilic surface: 51.945

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02644424
PUBCHEM-ZINC00240006