MMsINC Database Search


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

MMsINC code: MMs00078317

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

s1c(cnc1NC(=O)C)Cc1ccc(OC)cc1

InChI:

InChI=1/C13H14N2O2S/c1-9(16)15-13-14-8-12(18-13)7-10-3-5-11(17-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1172 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -3.07193	SlogP: 2.70087	Reactive groups: 0

Topological Properties
Globularity: 0.0907544	Sterimol/B1: 2.66245	Sterimol/B2: 3.93303	Sterimol/B3: 4.04992
Sterimol/B4: 5.98282	Sterimol/L: 15.9592

Surface and Volume Properties
Accessible surface: 493.551	Positive charged surface: 328.584	Negative charged surface: 164.967	Volume: 246.375
Hydrophobic surface: 408.22	Hydrophilic surface: 85.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.