MMsINC Database Search


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

MMsINC code: MMs00121998

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S=C(Nc1cc(ccc1)C)NC(=O)\C=C\c1occc1

InChI:

InChI=1/C15H14N2O2S/c1-11-4-2-5-12(10-11)16-15(20)17-14(18)8-7-13-6-3-9-19-13/h2-10H,1H3,(H2,16,17,18,20)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1571 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -5.54967	SlogP: 3.11442	Reactive groups: 0

Topological Properties
Globularity: 0.0155625	Sterimol/B1: 2.10689	Sterimol/B2: 2.27647	Sterimol/B3: 3.81714
Sterimol/B4: 6.47962	Sterimol/L: 18.1892

Surface and Volume Properties
Accessible surface: 538.058	Positive charged surface: 281.869	Negative charged surface: 256.188	Volume: 269.875
Hydrophobic surface: 415.333	Hydrophilic surface: 122.725

Pharmacophoric Properties
Hydrogen bond donors: 2	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.