MMsINC Database Search


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

MMsINC code: MMs01695725

Type: Neutral
Formula: C₁₁H₁₆N₂OS

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)C

InChI:

InChI=1/C11H16N2OS/c1-13(2)10-6-4-9(5-7-10)12-11(14)8-15-3/h4-7H,8H2,1-3H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9738 kcal/mol

Physical Properties
Molecular Weight: 224.328 g/mol	logS: -2.50626	SlogP: 2.0541	Reactive groups: 0

Topological Properties
Globularity: 0.0179534	Sterimol/B1: 2.05059	Sterimol/B2: 2.6416	Sterimol/B3: 2.84472
Sterimol/B4: 5.79507	Sterimol/L: 15.9641

Surface and Volume Properties
Accessible surface: 464.459	Positive charged surface: 328.196	Negative charged surface: 136.263	Volume: 226.125
Hydrophobic surface: 382.233	Hydrophilic surface: 82.226

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