MMsINC Database Search


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

MMsINC code: MMs00851225

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)NC(CC)C

InChI:

InChI=1/C12H14N2O2S/c1-3-8(2)13-12(15)9-7-10(16-14-9)11-5-4-6-17-11/h4-8H,3H2,1-2H3,(H,13,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7956 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -3.2042	SlogP: 2.9314	Reactive groups: 0

Topological Properties
Globularity: 0.0444508	Sterimol/B1: 2.2921	Sterimol/B2: 2.50527	Sterimol/B3: 4.18885
Sterimol/B4: 5.74665	Sterimol/L: 15.754

Surface and Volume Properties
Accessible surface: 480.078	Positive charged surface: 260.38	Negative charged surface: 219.698	Volume: 233.25
Hydrophobic surface: 369.892	Hydrophilic surface: 110.186

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.