MMsINC Database Search


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

MMsINC code: MMs02653321

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1CC(N(C1)C(=O)C)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C14H18N2O2S/c1-10(12-6-4-3-5-7-12)15-14(18)13-8-19-9-16(13)11(2)17/h3-7,10,13H,8-9H2,1-2H3,(H,15,18)/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0299 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -2.77838	SlogP: 1.8807	Reactive groups: 0

Topological Properties
Globularity: 0.128974	Sterimol/B1: 2.18827	Sterimol/B2: 2.87042	Sterimol/B3: 5.84749
Sterimol/B4: 6.36916	Sterimol/L: 13.8889

Surface and Volume Properties
Accessible surface: 512.513	Positive charged surface: 306.686	Negative charged surface: 205.827	Volume: 266.75
Hydrophobic surface: 391.863	Hydrophilic surface: 120.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.