MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00093072

Type: Neutral
Formula: C₁₂H₁₅NOS

SMILES:

S=C(N1CCCCC1)c1ccc(O)cc1

InChI:

InChI=1/C12H15NOS/c14-11-6-4-10(5-7-11)12(15)13-8-2-1-3-9-13/h4-7,14H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3043 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -3.28912	SlogP: 2.5536	Reactive groups: 0

Topological Properties
Globularity: 0.102856	Sterimol/B1: 2.74761	Sterimol/B2: 3.73059	Sterimol/B3: 3.93874
Sterimol/B4: 5.35661	Sterimol/L: 12.7968

Surface and Volume Properties
Accessible surface: 426.308	Positive charged surface: 265.648	Negative charged surface: 160.66	Volume: 216.375
Hydrophobic surface: 315.058	Hydrophilic surface: 111.25

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.